(3E)-5,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one

C14H12N2O2S — CID 47072960

IUPAC(3E)-5,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one
SMILESCc1ccc(C)c2c1OC/C(=C\c1csnn1)C2=O
InChIInChI=1S/C14H12N2O2S/c1-8-3-4-9(2)14-12(8)13(17)10(6-18-14)5-11-7-19-16-15-11/h3-5,7H,6H2,1-2H3/b10-5+
InChIKeyDSVRGPBKBSPJKY-BJMVGYQFSA-N
MW272.33 g/mol
LogP2.81
Rot. Bonds1

About (3E)-5,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one

(3E)-5,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one (PubChem CID 47072960) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is (3E)-5,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one.

Molecular Properties

Compound Name(3E)-5,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one
PubChem CID47072960
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name(3E)-5,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one
SMILESCc1ccc(C)c2c1OC/C(=C\c1csnn1)C2=O
InChIInChI=1S/C14H12N2O2S/c1-8-3-4-9(2)14-12(8)13(17)10(6-18-14)5-11-7-19-16-15-11/h3-5,7H,6H2,1-2H3/b10-5+
InChIKeyDSVRGPBKBSPJKY-BJMVGYQFSA-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 (3E)-5,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The IUPAC name of (3E)-5,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one (CID 47072960) is (3E)-5,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one.
What is the SMILES notation for (3E)-5,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The canonical SMILES for (3E)-5,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one is Cc1ccc(C)c2c1OC/C(=C\c1csnn1)C2=O.
What is the InChIKey of (3E)-5,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The InChIKey is DSVRGPBKBSPJKY-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-8-3-4-9(2)14-12(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 (3E)-5,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
(3E)-5,8-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 (3E)-5,8-dimethyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one is sourced from PubChem (CID 47072960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).