N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide

C21H18BrN3O3S — CID 75769893

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)Nc1nc(-c3ccc(Br)cc3)cs1)O2
InChIInChI=1S/C21H18BrN3O3S/c1-12-4-9-17-16(10-12)25(3)19(27)21(2,28-17)18(26)24-20-23-15(11-29-20)13-5-7-14(22)8-6-13/h4-11H,1-3H3,(H,23,24,26)
InChIKeyUCSHARRVDSAZAW-UHFFFAOYSA-N
MW472.36 g/mol
LogP4.63
Rot. Bonds3

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide (PubChem CID 75769893) has the molecular formula C21H18BrN3O3S and a molecular weight of 472.36 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
PubChem CID75769893
Molecular FormulaC21H18BrN3O3S
Molecular Weight472.36 g/mol
Exact Mass471.03
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)Nc1nc(-c3ccc(Br)cc3)cs1)O2
InChIInChI=1S/C21H18BrN3O3S/c1-12-4-9-17-16(10-12)25(3)19(27)21(2,28-17)18(26)24-20-23-15(11-29-20)13-5-7-14(22)8-6-13/h4-11H,1-3H3,(H,23,24,26)
InChIKeyUCSHARRVDSAZAW-UHFFFAOYSA-N
XLogP4.63
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769892
N-(2-chlorophenyl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769516
N-(3,4-dimethylphenyl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768603
4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769822
N-(3-fluorophenyl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768599
methyl 1,3-dimethyl-4-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]pyrazole-5-carboxylate
CID 75769565
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805107
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2,5-dimethylphenoxy)acetamide
CID 1183685
2-bromo-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 87665337
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methylphenoxy)acetamide
CID 3986058
(E)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804951
(3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
CID 25477860

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide (CID 75769893) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)Nc1nc(-c3ccc(Br)cc3)cs1)O2.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The InChIKey is UCSHARRVDSAZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3S/c1-12-4-9-17-16(10-12)25(3)19(27)21(2,28-17)18(26)24-20-23-15(11-29-20)13-5-7-14(22)8-6-13/h4-11H,1-3H3,(H,23,24,26).
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide has a molecular weight of 472.36 g/mol, XLogP of 4.63, 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]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75769893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).