4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

C120H112Cl8N20O14S4 — CID 160573336

About 4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 160573336) has the molecular formula C120H112Cl8N20O14S4 and a molecular weight of 2470.23 g/mol. Its IUPAC name is 4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 160573336
• Molecular Formula: C120H112Cl8N20O14S4
• Molecular Weight: 2470.23 g/mol
• Exact Mass: 2464.51
• IUPAC Name: 4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)c1ccc(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)cc1.O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)c2ccc(C3=CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)c2ccc(C3CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2nc3cc(Cl)cc(Cl)c3s2)c2ccc(C3CCCCC3)cc2)cc1
• InChI: InChI=1S/C31H30Cl2N4O4S.C31H28Cl2N4O4S.C31H30Cl2N4O4S.C27H24Cl2N8O2S/c2*32-23-16-25(33)28-26(17-23)42-30(35-28)36-31(41)37(24-12-10-21(11-13-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)29(40)34-15-14-27(38)39;32-23-16-25(33)28-26(17-23)35-30(42-28)36-31(41)37(24-12-10-21(11-13-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)29(40)34-15-14-27(38)39;1-27(2,3)17-8-10-19(11-9-17)37(26(39)32-25-30-22-20(29)12-18(28)13-21(22)40-25)14-15-4-6-16(7-5-15)23(38)31-24-33-35-36-34-24/h6-13,16-17,20H,1-5,14-15,18H2,(H,34,40)(H,38,39)(H,35,36,41);4,6-13,16-17H,1-3,5,14-15,18H2,(H,34,40)(H,38,39)(H,35,36,41);6-13,16-17,20H,1-5,14-15,18H2,(H,34,40)(H,38,39)(H,35,36,41);4-13H,14H2,1-3H3,(H,30,32,39)(H2,31,33,34,35,36,38)
• InChIKey: RAUZPYKFOJSDRD-UHFFFAOYSA-N
• XLogP: 31.10
• TPSA: 463.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2470.23
LogP ≤ 5	31.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (CID 160573336) is 4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is CC(C)(C)c1ccc(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)cc1.O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)c2ccc(C3=CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)c2ccc(C3CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2nc3cc(Cl)cc(Cl)c3s2)c2ccc(C3CCCCC3)cc2)cc1.

What is the InChIKey of 4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is RAUZPYKFOJSDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4O4S.C31H28Cl2N4O4S.C31H30Cl2N4O4S.C27H24Cl2N8O2S/c2*32-23-16-25(33)28-26(17-23)42-30(35-28)36-31(41)37(24-12-10-21(11-13-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)29(40)34-15-14-27(38)39;32-23-16-25(33)28-26(17-23)35-30(42-28)36-31(41)37(24-12-10-21(11-13-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)29(40)34-15-14-27(38)39;1-27(2,3)17-8-10-19(11-9-17)37(26(39)32-25-30-22-20(29)12-18(28)13-21(22)40-25)14-15-4-6-16(7-5-15)23(38)31-24-33-35-36-34-24/h6-13,16-17,20H,1-5,14-15,18H2,(H,34,40)(H,38,39)(H,35,36,41);4,6-13,16-17H,1-3,5,14-15,18H2,(H,34,40)(H,38,39)(H,35,36,41);6-13,16-17,20H,1-5,14-15,18H2,(H,34,40)(H,38,39)(H,35,36,41);4-13H,14H2,1-3H3,(H,30,32,39)(H2,31,33,34,35,36,38).

What are the key properties of 4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 2470.23 g/mol, XLogP of 31.10, 33 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 160573336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).