N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide

C17H13N3O3S — CID 41176931

IUPACN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3ccc4ncsc4c3)cc2NC1=O
InChIInChI=1S/C17H13N3O3S/c1-9-16(21)20-13-7-11(3-5-14(13)23-9)19-17(22)10-2-4-12-15(6-10)24-8-18-12/h2-9H,1H3,(H,19,22)(H,20,21)/t9-/m0/s1
InChIKeyVNTCWVNTTDKSBY-VIFPVBQESA-N
MW339.38 g/mol
LogP3.27
Rot. Bonds2

About N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 41176931) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide
PubChem CID41176931
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3ccc4ncsc4c3)cc2NC1=O
InChIInChI=1S/C17H13N3O3S/c1-9-16(21)20-13-7-11(3-5-14(13)23-9)19-17(22)10-2-4-12-15(6-10)24-8-18-12/h2-9H,1H3,(H,19,22)(H,20,21)/t9-/m0/s1
InChIKeyVNTCWVNTTDKSBY-VIFPVBQESA-N
XLogP3.27
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3H-benzimidazole-5-carboxamide
CID 25350582
N-(4-acetamidophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683124
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzodioxole-5-carboxamide
CID 9145088
3-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129774
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-2-carboxamide
CID 9145051
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyridine-3-carboxamide
CID 17424246
3-bromo-4-methoxy-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 9147464
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]furan-3-carboxamide
CID 51640081
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)benzamide
CID 17413197
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 41274144
4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide
CID 9145707

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide (CID 41176931) is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide is C[C@@H]1Oc2ccc(NC(=O)c3ccc4ncsc4c3)cc2NC1=O.
What is the InChIKey of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is VNTCWVNTTDKSBY-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-9-16(21)20-13-7-11(3-5-14(13)23-9)19-17(22)10-2-4-12-15(6-10)24-8-18-12/h2-9H,1H3,(H,19,22)(H,20,21)/t9-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide?
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 339.38 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 41176931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).