1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one

C23H23BrN6OS — CID 90731435

IUPAC1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1[nH]c(=S)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H23BrN6OS/c24-16-6-4-15(5-7-16)21-22(25-10-2-12-29-11-1-3-20(29)31)28-23(32)30(21)17-8-9-18-19(13-17)27-14-26-18/h4-9,13-14,25H,1-3,10-12H2,(H,26,27)(H,28,32)
InChIKeyNAZUOBUYALPXNH-UHFFFAOYSA-N
MW511.45 g/mol
LogP5.27
Rot. Bonds7

About 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 90731435) has the molecular formula C23H23BrN6OS and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one
PubChem CID90731435
Molecular FormulaC23H23BrN6OS
Molecular Weight511.45 g/mol
Exact Mass510.08
IUPAC Name1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1[nH]c(=S)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H23BrN6OS/c24-16-6-4-15(5-7-16)21-22(25-10-2-12-29-11-1-3-20(29)31)28-23(32)30(21)17-8-9-18-19(13-17)27-14-26-18/h4-9,13-14,25H,1-3,10-12H2,(H,26,27)(H,28,32)
InChIKeyNAZUOBUYALPXNH-UHFFFAOYSA-N
XLogP5.27
TPSA81.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(3H-benzimidazol-5-yl)-4-(4-chloro-3-fluorophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 90907486
methyl 2-[[3-(3H-benzimidazol-5-yl)-4-phenyl-2-sulfanylidene-1H-imidazol-5-yl]amino]propanoate
CID 91381695
CID 136600143
CID 136600143
1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 51936759
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
CID 4083972
2-(4-bromophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]tetrazole-5-carboxamide
CID 71791701
1-[3-[(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]pyrrolidin-2-one
CID 2022681
1-[3-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117083786
N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-7H-purin-2-yl]benzamide
CID 117080069
1-[3-[[3-[3-(2-oxoazepan-1-yl)propylamino]pyrazin-2-yl]amino]propyl]azepan-2-one
CID 166204581
1-[3-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081234
4-(3-methylanilino)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 67222803

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one (CID 90731435) is 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1[nH]c(=S)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(Br)cc1.
What is the InChIKey of 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is NAZUOBUYALPXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN6OS/c24-16-6-4-15(5-7-16)21-22(25-10-2-12-29-11-1-3-20(29)31)28-23(32)30(21)17-8-9-18-19(13-17)27-14-26-18/h4-9,13-14,25H,1-3,10-12H2,(H,26,27)(H,28,32).
What are the key properties of 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 511.45 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(3H-benzimidazol-5-yl)-4-(4-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 90731435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).