ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-4-yl]methylamino]heptan-3-ylamino]-1,3-benzothiazole-6-carboxylate

C30H36Cl2N4O3S — CID 134416414

About ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-4-yl]methylamino]heptan-3-ylamino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-4-yl]methylamino]heptan-3-ylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 134416414) has the molecular formula C30H36Cl2N4O3S and a molecular weight of 603.62 g/mol. Its IUPAC name is ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-4-yl]methylamino]heptan-3-ylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-4-yl]methylamino]heptan-3-ylamino]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 134416414
• Molecular Formula: C30H36Cl2N4O3S
• Molecular Weight: 603.62 g/mol
• Exact Mass: 602.19
• IUPAC Name: ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-4-yl]methylamino]heptan-3-ylamino]-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2nc(NC(CC)CC(CC)NCc3c(C4=C(Cl)CCC=C4Cl)noc3C3CC3)sc2c1
• InChI: InChI=1S/C30H36Cl2N4O3S/c1-4-19(15-20(5-2)34-30-35-24-13-12-18(14-25(24)40-30)29(37)38-6-3)33-16-21-27(36-39-28(21)17-10-11-17)26-22(31)8-7-9-23(26)32/h8,12-14,17,19-20,33H,4-7,9-11,15-16H2,1-3H3,(H,34,35)
• InChIKey: WSMDJIMNVLNYGK-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-4-yl]methylamino]heptan-3-ylamino]-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-4-yl]methylamino]heptan-3-ylamino]-1,3-benzothiazole-6-carboxylate (CID 134416414) is ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-4-yl]methylamino]heptan-3-ylamino]-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-4-yl]methylamino]heptan-3-ylamino]-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-4-yl]methylamino]heptan-3-ylamino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(CC)CC(CC)NCc3c(C4=C(Cl)CCC=C4Cl)noc3C3CC3)sc2c1.

What is the InChIKey of ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-4-yl]methylamino]heptan-3-ylamino]-1,3-benzothiazole-6-carboxylate?

The InChIKey is WSMDJIMNVLNYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N4O3S/c1-4-19(15-20(5-2)34-30-35-24-13-12-18(14-25(24)40-30)29(37)38-6-3)33-16-21-27(36-39-28(21)17-10-11-17)26-22(31)8-7-9-23(26)32/h8,12-14,17,19-20,33H,4-7,9-11,15-16H2,1-3H3,(H,34,35).

What are the key properties of ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-4-yl]methylamino]heptan-3-ylamino]-1,3-benzothiazole-6-carboxylate?

ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-4-yl]methylamino]heptan-3-ylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 603.62 g/mol, XLogP of 8.35, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,5-dien-1-yl)-1,2-oxazol-4-yl]methylamino]heptan-3-ylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 134416414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).