1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide

C20H21N5O3S3 — CID 121415966

IUPAC1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide
SMILESCc1nc(C)c(Cn2c(=O)n(-c3nccs3)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1
InChIInChI=1S/C20H21N5O3S3/c1-12-17(30-13(2)22-12)11-24-15-5-4-14(31(27,28)23-20(3)6-7-20)10-16(15)25(19(24)26)18-21-8-9-29-18/h4-5,8-10,23H,6-7,11H2,1-3H3
InChIKeyIJFOAPQROLZTGR-UHFFFAOYSA-N
MW475.62 g/mol
LogP3.20
Rot. Bonds6

About 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide (PubChem CID 121415966) has the molecular formula C20H21N5O3S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide
PubChem CID121415966
Molecular FormulaC20H21N5O3S3
Molecular Weight475.62 g/mol
Exact Mass475.08
IUPAC Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide
SMILESCc1nc(C)c(Cn2c(=O)n(-c3nccs3)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1
InChIInChI=1S/C20H21N5O3S3/c1-12-17(30-13(2)22-12)11-24-15-5-4-14(31(27,28)23-20(3)6-7-20)10-16(15)25(19(24)26)18-21-8-9-29-18/h4-5,8-10,23H,6-7,11H2,1-3H3
InChIKeyIJFOAPQROLZTGR-UHFFFAOYSA-N
XLogP3.20
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide?
The IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide (CID 121415966) is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide?
The canonical SMILES for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide is Cc1nc(C)c(Cn2c(=O)n(-c3nccs3)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1.
What is the InChIKey of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide?
The InChIKey is IJFOAPQROLZTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S3/c1-12-17(30-13(2)22-12)11-24-15-5-4-14(31(27,28)23-20(3)6-7-20)10-16(15)25(19(24)26)18-21-8-9-29-18/h4-5,8-10,23H,6-7,11H2,1-3H3.
What are the key properties of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide?
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide has a molecular weight of 475.62 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazol-2-yl)benzimidazole-5-sulfonamide is sourced from PubChem (CID 121415966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).