4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide

C12H7N3O4S — CID 54726652

IUPAC4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide
SMILESO=C(Nc1nncs1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C12H7N3O4S/c16-9-6-3-1-2-4-7(6)19-11(18)8(9)10(17)14-12-15-13-5-20-12/h1-5,16H,(H,14,15,17)
InChIKeyIJZHAIFHMNFBBB-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.60
Rot. Bonds2

About 4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide

4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide (PubChem CID 54726652) has the molecular formula C12H7N3O4S and a molecular weight of 289.27 g/mol. Its IUPAC name is 4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide
PubChem CID54726652
Molecular FormulaC12H7N3O4S
Molecular Weight289.27 g/mol
Exact Mass289.02
IUPAC Name4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide
SMILESO=C(Nc1nncs1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C12H7N3O4S/c16-9-6-3-1-2-4-7(6)19-11(18)8(9)10(17)14-12-15-13-5-20-12/h1-5,16H,(H,14,15,17)
InChIKeyIJZHAIFHMNFBBB-UHFFFAOYSA-N
XLogP1.60
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-(Methylthio)-1,3,4-thiadiazol-2-yl)-2-oxo-2H-chromene-3-carboxamide
CID 4693998
2-oxo-N-(5-((1-phenylethyl)thio)-1,3,4-thiadiazol-2-yl)-2H-chromene-3-carboxamide
CID 3580257
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-2H-chromene-3-carboxamide
CID 671784
2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 40453343
7-fluoro-4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54728141
4-hydroxy-7-methyl-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54730070
4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54731968
7-fluoro-4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54734751
4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54736606
N-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-5-fluoro-4-hydroxy-2-oxochromene-3-carboxamide
CID 88172058
4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]-7-(trifluoromethyl)chromene-3-carboxamide
CID 88172091
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-fluoro-4-hydroxy-2-oxochromene-3-carboxamide
CID 88172138

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide?
The IUPAC name of 4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide (CID 54726652) is 4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide.
What is the SMILES notation for 4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide?
The canonical SMILES for 4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide is O=C(Nc1nncs1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide?
The InChIKey is IJZHAIFHMNFBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4S/c16-9-6-3-1-2-4-7(6)19-11(18)8(9)10(17)14-12-15-13-5-20-12/h1-5,16H,(H,14,15,17).
What are the key properties of 4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide?
4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide has a molecular weight of 289.27 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide is sourced from PubChem (CID 54726652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).