N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide

C21H17BrN2O3S — CID 108805107

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)ccc2O1
InChIInChI=1S/C21H17BrN2O3S/c1-21(2)10-17(25)15-9-13(5-8-18(15)27-21)19(26)24-20-23-16(11-28-20)12-3-6-14(22)7-4-12/h3-9,11H,10H2,1-2H3,(H,23,24,26)
InChIKeyXTSIANZGNMRVTC-UHFFFAOYSA-N
MW457.35 g/mol
LogP5.57
Rot. Bonds3

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide (PubChem CID 108805107) has the molecular formula C21H17BrN2O3S and a molecular weight of 457.35 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
PubChem CID108805107
Molecular FormulaC21H17BrN2O3S
Molecular Weight457.35 g/mol
Exact Mass456.01
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)ccc2O1
InChIInChI=1S/C21H17BrN2O3S/c1-21(2)10-17(25)15-9-13(5-8-18(15)27-21)19(26)24-20-23-16(11-28-20)12-3-6-14(22)7-4-12/h3-9,11H,10H2,1-2H3,(H,23,24,26)
InChIKeyXTSIANZGNMRVTC-UHFFFAOYSA-N
XLogP5.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.35
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide
CID 108727448
ethyl 2-[2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 108805207
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
CID 3584332
2,2-dimethyl-4-oxo-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide
CID 108748606
N-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793302
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-bromobenzamide
CID 28861346
4-bromo-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 988802
N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108728514
3-acetamido-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzamide
CID 41190009
4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid
CID 108744223
4-bromo-N-[4-[2-[(4-bromobenzoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 3408651
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 41189986

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide (CID 108805107) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide is CC1(C)CC(=O)c2cc(C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)ccc2O1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide?
The InChIKey is XTSIANZGNMRVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3S/c1-21(2)10-17(25)15-9-13(5-8-18(15)27-21)19(26)24-20-23-16(11-28-20)12-3-6-14(22)7-4-12/h3-9,11H,10H2,1-2H3,(H,23,24,26).
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide has a molecular weight of 457.35 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide is sourced from PubChem (CID 108805107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).