(3Z)-6,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one

C14H12N2O2S — CID 47072964

IUPAC(3Z)-6,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one
SMILESCc1cc(C)c2c(c1)C(=O)/C(=C\c1csnn1)CO2
InChIInChI=1S/C14H12N2O2S/c1-8-3-9(2)14-12(4-8)13(17)10(6-18-14)5-11-7-19-16-15-11/h3-5,7H,6H2,1-2H3/b10-5-
InChIKeyYBSXQCHZAVDXJH-YHYXMXQVSA-N
MW272.33 g/mol
LogP2.81
Rot. Bonds1

About (3Z)-6,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one

(3Z)-6,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one (PubChem CID 47072964) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is (3Z)-6,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one.

Molecular Properties

Compound Name(3Z)-6,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one
PubChem CID47072964
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name(3Z)-6,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one
SMILESCc1cc(C)c2c(c1)C(=O)/C(=C\c1csnn1)CO2
InChIInChI=1S/C14H12N2O2S/c1-8-3-9(2)14-12(4-8)13(17)10(6-18-14)5-11-7-19-16-15-11/h3-5,7H,6H2,1-2H3/b10-5-
InChIKeyYBSXQCHZAVDXJH-YHYXMXQVSA-N
XLogP2.81
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-6,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The IUPAC name of (3Z)-6,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one (CID 47072964) is (3Z)-6,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one.
What is the SMILES notation for (3Z)-6,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The canonical SMILES for (3Z)-6,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one is Cc1cc(C)c2c(c1)C(=O)/C(=C\c1csnn1)CO2.
What is the InChIKey of (3Z)-6,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The InChIKey is YBSXQCHZAVDXJH-YHYXMXQVSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-8-3-9(2)14-12(4-8)13(17)10(6-18-14)5-11-7-19-16-15-11/h3-5,7H,6H2,1-2H3/b10-5-.
What are the key properties of (3Z)-6,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
(3Z)-6,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one has a molecular weight of 272.33 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one is sourced from PubChem (CID 47072964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).