[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate

C13H10FN3O2S2 — CID 2741253

IUPAC[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)ON=C1CCSc2ccc(F)cc21
InChIInChI=1S/C13H10FN3O2S2/c1-7-12(21-17-15-7)13(18)19-16-10-4-5-20-11-3-2-8(14)6-9(10)11/h2-3,6H,4-5H2,1H3
InChIKeyPPUBKYGDPAKKHS-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.04
Rot. Bonds2

About [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate

[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate (PubChem CID 2741253) has the molecular formula C13H10FN3O2S2 and a molecular weight of 323.37 g/mol. Its IUPAC name is [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate
PubChem CID2741253
Molecular FormulaC13H10FN3O2S2
Molecular Weight323.37 g/mol
Exact Mass323.02
IUPAC Name[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)ON=C1CCSc2ccc(F)cc21
InChIInChI=1S/C13H10FN3O2S2/c1-7-12(21-17-15-7)13(18)19-16-10-4-5-20-11-3-2-8(14)6-9(10)11/h2-3,6H,4-5H2,1H3
InChIKeyPPUBKYGDPAKKHS-UHFFFAOYSA-N
XLogP3.04
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate 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-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate?
The IUPAC name of [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate (CID 2741253) is [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate.
What is the SMILES notation for [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate?
The canonical SMILES for [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate is Cc1nnsc1C(=O)ON=C1CCSc2ccc(F)cc21.
What is the InChIKey of [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate?
The InChIKey is PPUBKYGDPAKKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2S2/c1-7-12(21-17-15-7)13(18)19-16-10-4-5-20-11-3-2-8(14)6-9(10)11/h2-3,6H,4-5H2,1H3.
What are the key properties of [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate?
[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino] 4-methylthiadiazole-5-carboxylate is sourced from PubChem (CID 2741253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).