4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one

C13H10N2O3S2 — CID 10063752

IUPAC4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3n[nH]c(=S)s3)ccc12
InChIInChI=1S/C13H10N2O3S2/c1-7-4-12(16)18-10-5-8(2-3-9(7)10)17-6-11-14-15-13(19)20-11/h2-5H,6H2,1H3,(H,15,19)
InChIKeyZPMXSQJCRILBCE-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.19
Rot. Bonds3

About 4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one

4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one (PubChem CID 10063752) has the molecular formula C13H10N2O3S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
PubChem CID10063752
Molecular FormulaC13H10N2O3S2
Molecular Weight306.37 g/mol
Exact Mass306.01
IUPAC Name4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3n[nH]c(=S)s3)ccc12
InChIInChI=1S/C13H10N2O3S2/c1-7-4-12(16)18-10-5-8(2-3-9(7)10)17-6-11-14-15-13(19)20-11/h2-5H,6H2,1H3,(H,15,19)
InChIKeyZPMXSQJCRILBCE-UHFFFAOYSA-N
XLogP3.19
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]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

Related Compounds

3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
CID 71455459
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
7-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-4-methylchromen-2-one
CID 47025690
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
7-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
CID 9137817
7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 788625
7-[(5-fluoroquinolin-8-yl)methoxy]-4-methylchromen-2-one
CID 31905824
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one (CID 10063752) is 4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCc3n[nH]c(=S)s3)ccc12.
What is the InChIKey of 4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one?
The InChIKey is ZPMXSQJCRILBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S2/c1-7-4-12(16)18-10-5-8(2-3-9(7)10)17-6-11-14-15-13(19)20-11/h2-5H,6H2,1H3,(H,15,19).
What are the key properties of 4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one?
4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one has a molecular weight of 306.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one is sourced from PubChem (CID 10063752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).