N-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide

C20H10BrF3N2O3S — CID 3264457

IUPACN-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H10BrF3N2O3S/c21-13-4-5-16-11(7-13)8-14(18(28)29-16)15-9-30-19(25-15)26-17(27)10-2-1-3-12(6-10)20(22,23)24/h1-9H,(H,25,26,27)
InChIKeyCKASFCJXHZYFIL-UHFFFAOYSA-N
MW495.28 g/mol
LogP5.95
Rot. Bonds3

About N-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide

N-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 3264457) has the molecular formula C20H10BrF3N2O3S and a molecular weight of 495.28 g/mol. Its IUPAC name is N-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID3264457
Molecular FormulaC20H10BrF3N2O3S
Molecular Weight495.28 g/mol
Exact Mass493.95
IUPAC NameN-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H10BrF3N2O3S/c21-13-4-5-16-11(7-13)8-14(18(28)29-16)15-9-30-19(25-15)26-17(27)10-2-1-3-12(6-10)20(22,23)24/h1-9H,(H,25,26,27)
InChIKeyCKASFCJXHZYFIL-UHFFFAOYSA-N
XLogP5.95
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.28
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 3638177
N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 44916281
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 3247994
2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-4-carbonyl chloride
CID 87544502
3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
CID 2303553
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 2557251
N-(5-bromo-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzamide
CID 178063578
N-(4-propan-2-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 46674238
3-bromo-5-chloro-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 146094788
3-bromo-4-chloro-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 146094787
3-bromo-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 1011238
5-bromo-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 19225419

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide (CID 3264457) is N-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is CKASFCJXHZYFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10BrF3N2O3S/c21-13-4-5-16-11(7-13)8-14(18(28)29-16)15-9-30-19(25-15)26-17(27)10-2-1-3-12(6-10)20(22,23)24/h1-9H,(H,25,26,27).
What are the key properties of N-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 495.28 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3264457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).