1-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;tert-butyl 2-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]acetate;tert-butyl 2-[4-(3-chlorophenyl)-6-[[4-(ethylcarbamoylamino)phenyl]methyl]-5-fluoro-1,3-benzothiazol-2-yl]acetate;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea

C101H92Cl4F4N12O7S4 — CID 157338136

About 1-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;tert-butyl 2-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]acetate;tert-butyl 2-[4-(3-chlorophenyl)-6-[[4-(ethylcarbamoylamino)phenyl]methyl]-5-fluoro-1,3-benzothiazol-2-yl]acetate;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea

1-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;tert-butyl 2-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]acetate;tert-butyl 2-[4-(3-chlorophenyl)-6-[[4-(ethylcarbamoylamino)phenyl]methyl]-5-fluoro-1,3-benzothiazol-2-yl]acetate;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea (PubChem CID 157338136) has the molecular formula C101H92Cl4F4N12O7S4 and a molecular weight of 1932.00 g/mol. Its IUPAC name is 1-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;tert-butyl 2-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]acetate;tert-butyl 2-[4-(3-chlorophenyl)-6-[[4-(ethylcarbamoylamino)phenyl]methyl]-5-fluoro-1,3-benzothiazol-2-yl]acetate;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;tert-butyl 2-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]acetate;tert-butyl 2-[4-(3-chlorophenyl)-6-[[4-(ethylcarbamoylamino)phenyl]methyl]-5-fluoro-1,3-benzothiazol-2-yl]acetate;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea
• PubChem CID: 157338136
• Molecular Formula: C101H92Cl4F4N12O7S4
• Molecular Weight: 1932.00 g/mol
• Exact Mass: 1928.48
• IUPAC Name: 1-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;tert-butyl 2-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]acetate;tert-butyl 2-[4-(3-chlorophenyl)-6-[[4-(ethylcarbamoylamino)phenyl]methyl]-5-fluoro-1,3-benzothiazol-2-yl]acetate;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea
• SMILES: CC(C)(C)OC(=O)Cc1nc2c(-c3cccc(Cl)c3)c(F)c(Cc3ccc(N)cc3)cc2s1.CCNC(=O)Nc1ccc(Cc2cc3sc(CC(=O)OC(C)(C)C)nc3c(-c3cccc(Cl)c3)c2F)cc1.CCNC(=O)Nc1ccc(Cc2cc3sc(N)nc3c(-c3cccc(Cl)c3)c2F)cc1.CCNC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cc1
• InChI: InChI=1S/C29H29ClFN3O3S.C26H24ClFN2O2S.C23H20ClFN4OS.C23H19ClFN3OS/c1-5-32-28(36)33-21-11-9-17(10-12-21)13-19-15-22-27(25(26(19)31)18-7-6-8-20(30)14-18)34-23(38-22)16-24(35)37-29(2,3)4;1-26(2,3)32-22(31)14-21-30-25-20(33-21)13-17(11-15-7-9-19(29)10-8-15)24(28)23(25)16-5-4-6-18(27)12-16;1-2-27-23(30)28-17-8-6-13(7-9-17)10-15-12-18-21(29-22(26)31-18)19(20(15)25)14-4-3-5-16(24)11-14;1-2-26-23(29)28-18-8-6-14(7-9-18)10-16-12-19-22(27-13-30-19)20(21(16)25)15-4-3-5-17(24)11-15/h6-12,14-15H,5,13,16H2,1-4H3,(H2,32,33,36);4-10,12-13H,11,14,29H2,1-3H3;3-9,11-12H,2,10H2,1H3,(H2,26,29)(H2,27,28,30);3-9,11-13H,2,10H2,1H3,(H2,26,28,29)
• InChIKey: BGBSSKBKVYQPJY-UHFFFAOYSA-N
• XLogP: 26.74
• TPSA: 279.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1932.00
LogP ≤ 5	26.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;tert-butyl 2-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]acetate;tert-butyl 2-[4-(3-chlorophenyl)-6-[[4-(ethylcarbamoylamino)phenyl]methyl]-5-fluoro-1,3-benzothiazol-2-yl]acetate;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea?

The IUPAC name of 1-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;tert-butyl 2-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]acetate;tert-butyl 2-[4-(3-chlorophenyl)-6-[[4-(ethylcarbamoylamino)phenyl]methyl]-5-fluoro-1,3-benzothiazol-2-yl]acetate;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea (CID 157338136) is 1-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;tert-butyl 2-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]acetate;tert-butyl 2-[4-(3-chlorophenyl)-6-[[4-(ethylcarbamoylamino)phenyl]methyl]-5-fluoro-1,3-benzothiazol-2-yl]acetate;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea.

What is the SMILES notation for 1-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;tert-butyl 2-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]acetate;tert-butyl 2-[4-(3-chlorophenyl)-6-[[4-(ethylcarbamoylamino)phenyl]methyl]-5-fluoro-1,3-benzothiazol-2-yl]acetate;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;tert-butyl 2-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]acetate;tert-butyl 2-[4-(3-chlorophenyl)-6-[[4-(ethylcarbamoylamino)phenyl]methyl]-5-fluoro-1,3-benzothiazol-2-yl]acetate;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea is CC(C)(C)OC(=O)Cc1nc2c(-c3cccc(Cl)c3)c(F)c(Cc3ccc(N)cc3)cc2s1.CCNC(=O)Nc1ccc(Cc2cc3sc(CC(=O)OC(C)(C)C)nc3c(-c3cccc(Cl)c3)c2F)cc1.CCNC(=O)Nc1ccc(Cc2cc3sc(N)nc3c(-c3cccc(Cl)c3)c2F)cc1.CCNC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cc1.

What is the InChIKey of 1-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;tert-butyl 2-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]acetate;tert-butyl 2-[4-(3-chlorophenyl)-6-[[4-(ethylcarbamoylamino)phenyl]methyl]-5-fluoro-1,3-benzothiazol-2-yl]acetate;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea?

The InChIKey is BGBSSKBKVYQPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O3S.C26H24ClFN2O2S.C23H20ClFN4OS.C23H19ClFN3OS/c1-5-32-28(36)33-21-11-9-17(10-12-21)13-19-15-22-27(25(26(19)31)18-7-6-8-20(30)14-18)34-23(38-22)16-24(35)37-29(2,3)4;1-26(2,3)32-22(31)14-21-30-25-20(33-21)13-17(11-15-7-9-19(29)10-8-15)24(28)23(25)16-5-4-6-18(27)12-16;1-2-27-23(30)28-17-8-6-13(7-9-17)10-15-12-18-21(29-22(26)31-18)19(20(15)25)14-4-3-5-16(24)11-14;1-2-26-23(29)28-18-8-6-14(7-9-18)10-16-12-19-22(27-13-30-19)20(21(16)25)15-4-3-5-17(24)11-15/h6-12,14-15H,5,13,16H2,1-4H3,(H2,32,33,36);4-10,12-13H,11,14,29H2,1-3H3;3-9,11-12H,2,10H2,1H3,(H2,26,29)(H2,27,28,30);3-9,11-13H,2,10H2,1H3,(H2,26,28,29).

What are the key properties of 1-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;tert-butyl 2-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]acetate;tert-butyl 2-[4-(3-chlorophenyl)-6-[[4-(ethylcarbamoylamino)phenyl]methyl]-5-fluoro-1,3-benzothiazol-2-yl]acetate;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea?

1-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;tert-butyl 2-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]acetate;tert-butyl 2-[4-(3-chlorophenyl)-6-[[4-(ethylcarbamoylamino)phenyl]methyl]-5-fluoro-1,3-benzothiazol-2-yl]acetate;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea has a molecular weight of 1932.00 g/mol, XLogP of 26.74, 22 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-amino-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea;tert-butyl 2-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]acetate;tert-butyl 2-[4-(3-chlorophenyl)-6-[[4-(ethylcarbamoylamino)phenyl]methyl]-5-fluoro-1,3-benzothiazol-2-yl]acetate;1-[4-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]phenyl]-3-ethylurea is sourced from PubChem (CID 157338136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).