(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C17H12ClN3O3S — CID 51717932

IUPAC(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESC[C@@]1(C(=O)Nc2nc3ccc(Cl)cc3s2)Oc2ccccc2NC1=O
InChIInChI=1S/C17H12ClN3O3S/c1-17(14(22)19-10-4-2-3-5-12(10)24-17)15(23)21-16-20-11-7-6-9(18)8-13(11)25-16/h2-8H,1H3,(H,19,22)(H,20,21,23)/t17-/m1/s1
InChIKeyWAFDVFAGCOAPFD-QGZVFWFLSA-N
MW373.82 g/mol
LogP3.68
Rot. Bonds2

About (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 51717932) has the molecular formula C17H12ClN3O3S and a molecular weight of 373.82 g/mol. Its IUPAC name is (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID51717932
Molecular FormulaC17H12ClN3O3S
Molecular Weight373.82 g/mol
Exact Mass373.03
IUPAC Name(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESC[C@@]1(C(=O)Nc2nc3ccc(Cl)cc3s2)Oc2ccccc2NC1=O
InChIInChI=1S/C17H12ClN3O3S/c1-17(14(22)19-10-4-2-3-5-12(10)24-17)15(23)21-16-20-11-7-6-9(18)8-13(11)25-16/h2-8H,1H3,(H,19,22)(H,20,21,23)/t17-/m1/s1
InChIKeyWAFDVFAGCOAPFD-QGZVFWFLSA-N
XLogP3.68
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 51720977
N-(6-chloro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 74768088
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
N-ethyl-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686360
6-chloro-N-(2,6-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796573
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796168
N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylpiperidine-3-carboxamide
CID 63132685
6-chloro-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796620
N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-2-oxopyridine-3-carboxamide
CID 110692949
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108739125
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 80592716

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 51717932) is (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is C[C@@]1(C(=O)Nc2nc3ccc(Cl)cc3s2)Oc2ccccc2NC1=O.
What is the InChIKey of (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is WAFDVFAGCOAPFD-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H12ClN3O3S/c1-17(14(22)19-10-4-2-3-5-12(10)24-17)15(23)21-16-20-11-7-6-9(18)8-13(11)25-16/h2-8H,1H3,(H,19,22)(H,20,21,23)/t17-/m1/s1.
What are the key properties of (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 373.82 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 51717932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).