8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydrochromene-2-carboxamide

C13H7ClF3N3O3S — CID 167239799

IUPAC8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydrochromene-2-carboxamide
SMILESO=C1CC(C(=O)Nc2nnc(C(F)(F)F)s2)Oc2c(Cl)cccc21
InChIInChI=1S/C13H7ClF3N3O3S/c14-6-3-1-2-5-7(21)4-8(23-9(5)6)10(22)18-12-20-19-11(24-12)13(15,16)17/h1-3,8H,4H2,(H,18,20,22)
InChIKeyPBZFVPDFPOTQJY-UHFFFAOYSA-N
MW377.73 g/mol
LogP3.18
Rot. Bonds2

About 8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydrochromene-2-carboxamide

8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydrochromene-2-carboxamide (PubChem CID 167239799) has the molecular formula C13H7ClF3N3O3S and a molecular weight of 377.73 g/mol. Its IUPAC name is 8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydrochromene-2-carboxamide.

Molecular Properties

Compound Name8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydrochromene-2-carboxamide
PubChem CID167239799
Molecular FormulaC13H7ClF3N3O3S
Molecular Weight377.73 g/mol
Exact Mass376.98
IUPAC Name8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydrochromene-2-carboxamide
SMILESO=C1CC(C(=O)Nc2nnc(C(F)(F)F)s2)Oc2c(Cl)cccc21
InChIInChI=1S/C13H7ClF3N3O3S/c14-6-3-1-2-5-7(21)4-8(23-9(5)6)10(22)18-12-20-19-11(24-12)13(15,16)17/h1-3,8H,4H2,(H,18,20,22)
InChIKeyPBZFVPDFPOTQJY-UHFFFAOYSA-N
XLogP3.18
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.73
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4H-chromene-2-carboxamide
CID 4896762
3-chloro-2-propan-2-yloxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 139940895
8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-2-carboxamide
CID 146487160
6,8-dichloro-4-oxo-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-4H-chromene-2-carboxamide
CID 4973346
6-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxo-4H-chromene-2-carboxamide
CID 355729
6,8-dichloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxo-4H-chromene-2-carboxamide
CID 4870611
6-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4H-chromene-2-carboxamide
CID 4871004
6,8-dichloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4H-chromene-2-carboxamide
CID 4970034
6,8-dichloro-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-4-oxo-4H-chromene-2-carboxamide
CID 4971501
Ethyl 5-[(8-chloro-4-oxochromene-2-carbonyl)amino]-1,3,4-thiadiazole-2-carboxylate
CID 146487184
6,8-dichloro-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4H-chromene-2-carboxamide
CID 4970364
2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 46303247

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydrochromene-2-carboxamide?
The IUPAC name of 8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydrochromene-2-carboxamide (CID 167239799) is 8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydrochromene-2-carboxamide.
What is the SMILES notation for 8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydrochromene-2-carboxamide?
The canonical SMILES for 8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydrochromene-2-carboxamide is O=C1CC(C(=O)Nc2nnc(C(F)(F)F)s2)Oc2c(Cl)cccc21.
What is the InChIKey of 8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydrochromene-2-carboxamide?
The InChIKey is PBZFVPDFPOTQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N3O3S/c14-6-3-1-2-5-7(21)4-8(23-9(5)6)10(22)18-12-20-19-11(24-12)13(15,16)17/h1-3,8H,4H2,(H,18,20,22).
What are the key properties of 8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydrochromene-2-carboxamide?
8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydrochromene-2-carboxamide has a molecular weight of 377.73 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydrochromene-2-carboxamide is sourced from PubChem (CID 167239799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).