3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one

C19H13ClN2O2S — CID 23819084

IUPAC3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one
SMILESCc1cc(Cl)ccc1-n1cc(-c2cc3ccccc3oc2=O)[nH]c1=S
InChIInChI=1S/C19H13ClN2O2S/c1-11-8-13(20)6-7-16(11)22-10-15(21-19(22)25)14-9-12-4-2-3-5-17(12)24-18(14)23/h2-10H,1H3,(H,21,25)
InChIKeyNLEWEWMTZBPTJG-UHFFFAOYSA-N
MW368.85 g/mol
LogP5.27
Rot. Bonds2

About 3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one

3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one (PubChem CID 23819084) has the molecular formula C19H13ClN2O2S and a molecular weight of 368.85 g/mol. Its IUPAC name is 3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one.

Molecular Properties

Compound Name3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one
PubChem CID23819084
Molecular FormulaC19H13ClN2O2S
Molecular Weight368.85 g/mol
Exact Mass368.04
IUPAC Name3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one
SMILESCc1cc(Cl)ccc1-n1cc(-c2cc3ccccc3oc2=O)[nH]c1=S
InChIInChI=1S/C19H13ClN2O2S/c1-11-8-13(20)6-7-16(11)22-10-15(21-19(22)25)14-9-12-4-2-3-5-17(12)24-18(14)23/h2-10H,1H3,(H,21,25)
InChIKeyNLEWEWMTZBPTJG-UHFFFAOYSA-N
XLogP5.27
TPSA50.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.85
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one?
The IUPAC name of 3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one (CID 23819084) is 3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one.
What is the SMILES notation for 3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one?
The canonical SMILES for 3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one is Cc1cc(Cl)ccc1-n1cc(-c2cc3ccccc3oc2=O)[nH]c1=S.
What is the InChIKey of 3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one?
The InChIKey is NLEWEWMTZBPTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O2S/c1-11-8-13(20)6-7-16(11)22-10-15(21-19(22)25)14-9-12-4-2-3-5-17(12)24-18(14)23/h2-10H,1H3,(H,21,25).
What are the key properties of 3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one?
3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one has a molecular weight of 368.85 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-2-methylphenyl)-2-sulfanylidene-1H-imidazol-5-yl]chromen-2-one is sourced from PubChem (CID 23819084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).