4-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

C23H18N6O2S2 — CID 55543361

IUPAC4-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2csc(NC(=O)c3ccccc3CSc3nc4ccccc4[nH]3)n2)c[nH]1
InChIInChI=1S/C23H18N6O2S2/c24-20(30)18-9-14(10-25-18)19-12-33-23(28-19)29-21(31)15-6-2-1-5-13(15)11-32-22-26-16-7-3-4-8-17(16)27-22/h1-10,12,25H,11H2,(H2,24,30)(H,26,27)(H,28,29,31)
InChIKeyWVAWVGKQHGWNER-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.66
Rot. Bonds7

About 4-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

4-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 55543361) has the molecular formula C23H18N6O2S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 4-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID55543361
Molecular FormulaC23H18N6O2S2
Molecular Weight474.57 g/mol
Exact Mass474.09
IUPAC Name4-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2csc(NC(=O)c3ccccc3CSc3nc4ccccc4[nH]3)n2)c[nH]1
InChIInChI=1S/C23H18N6O2S2/c24-20(30)18-9-14(10-25-18)19-12-33-23(28-19)29-21(31)15-6-2-1-5-13(15)11-32-22-26-16-7-3-4-8-17(16)27-22/h1-10,12,25H,11H2,(H2,24,30)(H,26,27)(H,28,29,31)
InChIKeyWVAWVGKQHGWNER-UHFFFAOYSA-N
XLogP4.66
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[(2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37139611
4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55548338
4-[2-[(2-methoxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37141646
4-[2-[(3-hydroxynaphthalene-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 38151212
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[3-(carbamoylamino)phenyl]benzamide
CID 55539810
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 46603699
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-(1H-imidazol-2-yl)phenyl]benzamide
CID 60613377
4-[2-[3-(2-hydroxyphenyl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 38151893
4-[2-[(5-bromo-2-chlorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 30658540
4-[2-[(5-chloro-2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 30710663
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 134053387
3-(1H-benzimidazol-2-ylsulfanyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)propanamide
CID 23889540

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (CID 55543361) is 4-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is NC(=O)c1cc(-c2csc(NC(=O)c3ccccc3CSc3nc4ccccc4[nH]3)n2)c[nH]1.
What is the InChIKey of 4-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is WVAWVGKQHGWNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2S2/c24-20(30)18-9-14(10-25-18)19-12-33-23(28-19)29-21(31)15-6-2-1-5-13(15)11-32-22-26-16-7-3-4-8-17(16)27-22/h1-10,12,25H,11H2,(H2,24,30)(H,26,27)(H,28,29,31).
What are the key properties of 4-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
4-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 4.66, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55543361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).