2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide

C23H15N3O2S — CID 155531934

IUPAC2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide
SMILESO=c1oc2ccccc2cc1-c1nc2ccccc2n1C(=S)Nc1ccccc1
InChIInChI=1S/C23H15N3O2S/c27-22-17(14-15-8-4-7-13-20(15)28-22)21-25-18-11-5-6-12-19(18)26(21)23(29)24-16-9-2-1-3-10-16/h1-14H,(H,24,29)
InChIKeyYCMZGXOORXPBBC-UHFFFAOYSA-N
MW397.46 g/mol
LogP5.05
Rot. Bonds2

About 2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide

2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide (PubChem CID 155531934) has the molecular formula C23H15N3O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide.

Molecular Properties

Compound Name2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide
PubChem CID155531934
Molecular FormulaC23H15N3O2S
Molecular Weight397.46 g/mol
Exact Mass397.09
IUPAC Name2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide
SMILESO=c1oc2ccccc2cc1-c1nc2ccccc2n1C(=S)Nc1ccccc1
InChIInChI=1S/C23H15N3O2S/c27-22-17(14-15-8-4-7-13-20(15)28-22)21-25-18-11-5-6-12-19(18)26(21)23(29)24-16-9-2-1-3-10-16/h1-14H,(H,24,29)
InChIKeyYCMZGXOORXPBBC-UHFFFAOYSA-N
XLogP5.05
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 951231
2-methyl-N-phenylbenzimidazole-1-carbothioamide
CID 21206381
2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylacetamide
CID 3560152
3-phenylchromen-2-one;hydrochloride
CID 141206894
(2-aminobenzimidazol-1-yl)-(1-benzofuran-2-yl)methanone
CID 112528084
7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 87679527
N-[3-(2-oxochromen-3-yl)phenyl]acetamide
CID 17102592
3-(6H-benzimidazolo[1,2-c]quinazolin-5-yl)chromen-2-one
CID 123195137
N-[4-(benzotriazol-1-ylmethyl)phenyl]-2-oxochromene-3-carboxamide
CID 3734963
3-(2-hydroxyphenyl)chromen-2-one
CID 819892
3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
CID 132599596
3-(1,2,5-oxadiazol-3-yl)chromen-2-one
CID 141396662

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide?
The IUPAC name of 2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide (CID 155531934) is 2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide.
What is the SMILES notation for 2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide?
The canonical SMILES for 2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide is O=c1oc2ccccc2cc1-c1nc2ccccc2n1C(=S)Nc1ccccc1.
What is the InChIKey of 2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide?
The InChIKey is YCMZGXOORXPBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O2S/c27-22-17(14-15-8-4-7-13-20(15)28-22)21-25-18-11-5-6-12-19(18)26(21)23(29)24-16-9-2-1-3-10-16/h1-14H,(H,24,29).
What are the key properties of 2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide?
2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide has a molecular weight of 397.46 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxochromen-3-yl)-N-phenylbenzimidazole-1-carbothioamide is sourced from PubChem (CID 155531934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).