2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide

C15H14FN5OS2 — CID 54586307

IUPAC2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1csc(NC(=O)c2cc(Sc3nccn3C)c(F)cc2N)n1
InChIInChI=1S/C15H14FN5OS2/c1-8-7-23-14(19-8)20-13(22)9-5-12(10(16)6-11(9)17)24-15-18-3-4-21(15)2/h3-7H,17H2,1-2H3,(H,19,20,22)
InChIKeyQRAPPCRWBSQAAM-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.31
Rot. Bonds4

About 2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide

2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 54586307) has the molecular formula C15H14FN5OS2 and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID54586307
Molecular FormulaC15H14FN5OS2
Molecular Weight363.44 g/mol
Exact Mass363.06
IUPAC Name2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1csc(NC(=O)c2cc(Sc3nccn3C)c(F)cc2N)n1
InChIInChI=1S/C15H14FN5OS2/c1-8-7-23-14(19-8)20-13(22)9-5-12(10(16)6-11(9)17)24-15-18-3-4-21(15)2/h3-7H,17H2,1-2H3,(H,19,20,22)
InChIKeyQRAPPCRWBSQAAM-UHFFFAOYSA-N
XLogP3.31
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide
CID 449003
2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 9819610
2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-((4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl)benzamide
CID 25229552
5-(4H-1,2,4-triazol-3-ylthio)-2-amino-N-(4-methylthiazol-2-yl)benzamide
CID 23067404
2-amino-5-(1-methyl-1H-imidazol-2-ylthio)-N-(4-methylthiazol-2-yl)benzamide
CID 44564989
Benzamide derivative, 12
CID 44263455
Benzamide derivative, 13h
CID 44263463
Benzamide derivative, 13l
CID 44263467
Benzamide derivative, 13q
CID 44263472
3-(4-Fluorophenyl)-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)quinazolin-4-one
CID 2998084
3-(2-Fluorophenyl)-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)quinazolin-4-one
CID 2998707
5-(2-Fluoro-benzoylamino)-thiazole-4-carboxylic acid thiazol-2-ylamide
CID 44388518

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide (CID 54586307) is 2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide is Cc1csc(NC(=O)c2cc(Sc3nccn3C)c(F)cc2N)n1.
What is the InChIKey of 2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is QRAPPCRWBSQAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5OS2/c1-8-7-23-14(19-8)20-13(22)9-5-12(10(16)6-11(9)17)24-15-18-3-4-21(15)2/h3-7H,17H2,1-2H3,(H,19,20,22).
What are the key properties of 2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide?
2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 363.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 54586307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).