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

C14H12N2O3S2 — CID 71455459

IUPAC3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCc3n[nH]c(=S)s3)cc2oc1=O
InChIInChI=1S/C14H12N2O3S2/c1-7-8(2)13(17)19-11-5-9(3-4-10(7)11)18-6-12-15-16-14(20)21-12/h3-5H,6H2,1-2H3,(H,16,20)
InChIKeyBEQHZKCBHKEYQI-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.50
Rot. Bonds3

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

3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one (PubChem CID 71455459) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
PubChem CID71455459
Molecular FormulaC14H12N2O3S2
Molecular Weight320.40 g/mol
Exact Mass320.03
IUPAC Name3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCc3n[nH]c(=S)s3)cc2oc1=O
InChIInChI=1S/C14H12N2O3S2/c1-7-8(2)13(17)19-11-5-9(3-4-10(7)11)18-6-12-15-16-14(20)21-12/h3-5H,6H2,1-2H3,(H,16,20)
InChIKeyBEQHZKCBHKEYQI-UHFFFAOYSA-N
XLogP3.50
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.50
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'}

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Related Compounds

4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
CID 10063752
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965
7-[(2-fluorophenyl)methoxy]-3,4-dimethylchromen-2-one
CID 744840
3,4-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methoxy]chromen-2-one
CID 15066975
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
3,4-dimethyl-7-[(6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methoxy]chromen-2-one
CID 155816295
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841
7-[[3-(1-methoxyethyl)-1,2-oxazol-5-yl]methoxy]-3,4-dimethylchromen-2-one
CID 15066951
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
3-hexyl-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
CID 4282773

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one?
The IUPAC name of 3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one (CID 71455459) is 3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one.
What is the SMILES notation for 3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one?
The canonical SMILES for 3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one is Cc1c(C)c2ccc(OCc3n[nH]c(=S)s3)cc2oc1=O.
What is the InChIKey of 3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one?
The InChIKey is BEQHZKCBHKEYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S2/c1-7-8(2)13(17)19-11-5-9(3-4-10(7)11)18-6-12-15-16-14(20)21-12/h3-5H,6H2,1-2H3,(H,16,20).
What are the key properties of 3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one?
3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one has a molecular weight of 320.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one is sourced from PubChem (CID 71455459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).