6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one

C13H9ClN2O3S2 — CID 56809798

IUPAC6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
SMILESCc1nnc(SCc2cc(=O)oc3cc(O)c(Cl)cc23)s1
InChIInChI=1S/C13H9ClN2O3S2/c1-6-15-16-13(21-6)20-5-7-2-12(18)19-11-4-10(17)9(14)3-8(7)11/h2-4,17H,5H2,1H3
InChIKeyUDZZPHBJSIQJAW-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.60
Rot. Bonds3

About 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one

6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one (PubChem CID 56809798) has the molecular formula C13H9ClN2O3S2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
PubChem CID56809798
Molecular FormulaC13H9ClN2O3S2
Molecular Weight340.81 g/mol
Exact Mass339.97
IUPAC Name6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
SMILESCc1nnc(SCc2cc(=O)oc3cc(O)c(Cl)cc23)s1
InChIInChI=1S/C13H9ClN2O3S2/c1-6-15-16-13(21-6)20-5-7-2-12(18)19-11-4-10(17)9(14)3-8(7)11/h2-4,17H,5H2,1H3
InChIKeyUDZZPHBJSIQJAW-UHFFFAOYSA-N
XLogP3.60
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]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 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one (CID 56809798) is 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one is Cc1nnc(SCc2cc(=O)oc3cc(O)c(Cl)cc23)s1.
What is the InChIKey of 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is UDZZPHBJSIQJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3S2/c1-6-15-16-13(21-6)20-5-7-2-12(18)19-11-4-10(17)9(14)3-8(7)11/h2-4,17H,5H2,1H3.
What are the key properties of 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one?
6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 340.81 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 56809798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).