N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

C30H27Cl3F2N6O3S — CID 56838010

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 56838010) has the molecular formula C30H27Cl3F2N6O3S and a molecular weight of 696.01 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 56838010
• Molecular Formula: C30H27Cl3F2N6O3S
• Molecular Weight: 696.01 g/mol
• Exact Mass: 694.09
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3nc4ccc(Cl)cc4s3)c(OCC(F)F)cc21
• InChI: InChI=1S/C30H27Cl3F2N6O3S/c1-30(2,3)27(43)36-12-14-5-7-17(32)25(24(14)33)39-28-37-19-10-16(21(44-13-23(34)35)11-20(19)41(28)4)26(42)40-29-38-18-8-6-15(31)9-22(18)45-29/h5-11,23H,12-13H2,1-4H3,(H,36,43)(H,37,39)(H,38,40,42)
• InChIKey: XXGWDHMQNFFNIB-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.01
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 56838010) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3nc4ccc(Cl)cc4s3)c(OCC(F)F)cc21.

What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The InChIKey is XXGWDHMQNFFNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl3F2N6O3S/c1-30(2,3)27(43)36-12-14-5-7-17(32)25(24(14)33)39-28-37-19-10-16(21(44-13-23(34)35)11-20(19)41(28)4)26(42)40-29-38-18-8-6-15(31)9-22(18)45-29/h5-11,23H,12-13H2,1-4H3,(H,36,43)(H,37,39)(H,38,40,42).

What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 696.01 g/mol, XLogP of 8.45, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 56838010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).