N-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide

C18H19N5O3S3 — CID 2088087

IUPACN-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(SCc3cc(=O)n4ccsc4n3)[nH]c2c1
InChIInChI=1S/C18H19N5O3S3/c1-2-3-6-19-29(25,26)13-4-5-14-15(10-13)22-17(21-14)28-11-12-9-16(24)23-7-8-27-18(23)20-12/h4-5,7-10,19H,2-3,6,11H2,1H3,(H,21,22)
InChIKeyWQCRDDXEGMESJT-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.00
Rot. Bonds8

About N-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide

N-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide (PubChem CID 2088087) has the molecular formula C18H19N5O3S3 and a molecular weight of 449.58 g/mol. Its IUPAC name is N-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide
PubChem CID2088087
Molecular FormulaC18H19N5O3S3
Molecular Weight449.58 g/mol
Exact Mass449.07
IUPAC NameN-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(SCc3cc(=O)n4ccsc4n3)[nH]c2c1
InChIInChI=1S/C18H19N5O3S3/c1-2-3-6-19-29(25,26)13-4-5-14-15(10-13)22-17(21-14)28-11-12-9-16(24)23-7-8-27-18(23)20-12/h4-5,7-10,19H,2-3,6,11H2,1H3,(H,21,22)
InChIKeyWQCRDDXEGMESJT-UHFFFAOYSA-N
XLogP3.00
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide
CID 2108766
N-(4-acetylphenyl)-2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide
CID 2388067
N-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide
CID 2461509
N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide
CID 123698941
N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 122174787
2-heptadecylsulfanyl-3H-benzimidazole-5-sulfonic acid
CID 11374789
N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide
CID 20939457
7-(2-methylsulfonylethylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47359347
3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]butanoic acid
CID 66137594
7-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8916553
7-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7225640
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(methylsulfamoyl)benzoate
CID 3441747

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide?
The IUPAC name of N-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide (CID 2088087) is N-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for N-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide is CCCCNS(=O)(=O)c1ccc2nc(SCc3cc(=O)n4ccsc4n3)[nH]c2c1.
What is the InChIKey of N-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide?
The InChIKey is WQCRDDXEGMESJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S3/c1-2-3-6-19-29(25,26)13-4-5-14-15(10-13)22-17(21-14)28-11-12-9-16(24)23-7-8-27-18(23)20-12/h4-5,7-10,19H,2-3,6,11H2,1H3,(H,21,22).
What are the key properties of N-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide?
N-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide has a molecular weight of 449.58 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 2088087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).