2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide

C18H13BrN4OS2 — CID 1308854

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H13BrN4OS2/c19-12-7-5-11(6-8-12)15-9-25-18(22-15)23-16(24)10-26-17-20-13-3-1-2-4-14(13)21-17/h1-9H,10H2,(H,20,21)(H,22,23,24)
InChIKeyICJYMTLBNNQGCK-UHFFFAOYSA-N
MW445.37 g/mol
LogP5.18
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 1308854) has the molecular formula C18H13BrN4OS2 and a molecular weight of 445.37 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID1308854
Molecular FormulaC18H13BrN4OS2
Molecular Weight445.37 g/mol
Exact Mass443.97
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H13BrN4OS2/c19-12-7-5-11(6-8-12)15-9-25-18(22-15)23-16(24)10-26-17-20-13-3-1-2-4-14(13)21-17/h1-9H,10H2,(H,20,21)(H,22,23,24)
InChIKeyICJYMTLBNNQGCK-UHFFFAOYSA-N
XLogP5.18
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-benzimidazol-2-ylsulfanyl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)propanamide
CID 23889540
2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 3389958
2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713038
N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18899806
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 23765637
2-bromo-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 87665337
N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712249
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 163326085
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2,4-dichlorophenyl)sulfanylacetamide
CID 23765185
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19715656
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 2336920
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenoxy)acetamide
CID 45035781

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide (CID 1308854) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide is O=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is ICJYMTLBNNQGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4OS2/c19-12-7-5-11(6-8-12)15-9-25-18(22-15)23-16(24)10-26-17-20-13-3-1-2-4-14(13)21-17/h1-9H,10H2,(H,20,21)(H,22,23,24).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 445.37 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 1308854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).