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

C21H18ClN3O3S — CID 75769892

IUPACN-[4-(4-chlorophenyl)-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(Cl)cc3)cs1)O2
InChIInChI=1S/C21H18ClN3O3S/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)
InChIKeyRDXCBJQTQZLCBA-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.52
Rot. Bonds3

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

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide (PubChem CID 75769892) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
PubChem CID75769892
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC NameN-[4-(4-chlorophenyl)-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(Cl)cc3)cs1)O2
InChIInChI=1S/C21H18ClN3O3S/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)
InChIKeyRDXCBJQTQZLCBA-UHFFFAOYSA-N
XLogP4.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.52
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-bromophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769893
4-ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769822
2-(4-chlorophenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 844056
N-(3-fluorophenyl)-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75768599
2-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 3401823
4-chloro-N-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 22694411
2-(4-chlorophenoxy)-N-[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]propanamide
CID 108754671
3,5-dichloro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2562898
1-[(4-chlorophenyl)methyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]urea
CID 121080343
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 17499132
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,5-dimethylphenoxy)acetamide
CID 19178813
(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-chlorophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide (CID 75769892) is N-[4-(4-chlorophenyl)-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-chlorophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-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(Cl)cc3)cs1)O2.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide?
The InChIKey is RDXCBJQTQZLCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/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-chlorophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide has a molecular weight of 427.91 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75769892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).