6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide

C13H6ClF2N3O4S — CID 57018004

IUPAC6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide
SMILESO=C(Nc1nnc(C(F)F)s1)c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C13H6ClF2N3O4S/c14-4-1-2-6-5(3-4)8(20)7(12(22)23-6)10(21)17-13-19-18-11(24-13)9(15)16/h1-3,9,20H,(H,17,19,21)
InChIKeyNNOGZGVVQSOXCX-UHFFFAOYSA-N
MW373.72 g/mol
LogP3.19
Rot. Bonds3

About 6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide

6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide (PubChem CID 57018004) has the molecular formula C13H6ClF2N3O4S and a molecular weight of 373.72 g/mol. Its IUPAC name is 6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide
PubChem CID57018004
Molecular FormulaC13H6ClF2N3O4S
Molecular Weight373.72 g/mol
Exact Mass372.97
IUPAC Name6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide
SMILESO=C(Nc1nnc(C(F)F)s1)c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C13H6ClF2N3O4S/c14-4-1-2-6-5(3-4)8(20)7(12(22)23-6)10(21)17-13-19-18-11(24-13)9(15)16/h1-3,9,20H,(H,17,19,21)
InChIKeyNNOGZGVVQSOXCX-UHFFFAOYSA-N
XLogP3.19
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.72
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide 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-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide?
The IUPAC name of 6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide (CID 57018004) is 6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide is O=C(Nc1nnc(C(F)F)s1)c1c(O)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide?
The InChIKey is NNOGZGVVQSOXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF2N3O4S/c14-4-1-2-6-5(3-4)8(20)7(12(22)23-6)10(21)17-13-19-18-11(24-13)9(15)16/h1-3,9,20H,(H,17,19,21).
What are the key properties of 6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide?
6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide has a molecular weight of 373.72 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 57018004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).