methyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate

C16H15N3O5S — CID 51720977

IUPACmethyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)[C@@]2(C)Oc3ccccc3NC2=O)nc1C
InChIInChI=1S/C16H15N3O5S/c1-8-11(12(20)23-3)25-15(17-8)19-14(22)16(2)13(21)18-9-6-4-5-7-10(9)24-16/h4-7H,1-3H3,(H,18,21)(H,17,19,22)/t16-/m0/s1
InChIKeyMAXSLQWYRISMGM-INIZCTEOSA-N
MW361.38 g/mol
LogP1.97
Rot. Bonds3

About methyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate

methyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 51720977) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is methyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID51720977
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Namemethyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)[C@@]2(C)Oc3ccccc3NC2=O)nc1C
InChIInChI=1S/C16H15N3O5S/c1-8-11(12(20)23-3)25-15(17-8)19-14(22)16(2)13(21)18-9-6-4-5-7-10(9)24-16/h4-7H,1-3H3,(H,18,21)(H,17,19,22)/t16-/m0/s1
InChIKeyMAXSLQWYRISMGM-INIZCTEOSA-N
XLogP1.97
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,3-dimethyl-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]pyrazole-5-carboxylate
CID 51720014
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 51717932
methyl 2-[[2-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3601092
N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795837
N-(4-chloro-3-methylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795861
2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide
CID 75796173
methyl 4-methyl-2-[(5-methylfuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 844700
methyl 4-methyl-2-[(3-methylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 78808645
methyl 4-methyl-2-(1H-pyrrole-2-carbonylamino)-1,3-thiazole-5-carboxylate
CID 110461118
N-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 45496026
methyl 4-methyl-2-[(2-phenoxyacetyl)amino]-1,3-thiazole-5-carboxylate
CID 647925
2-methyl-3-oxo-N-(1-propylbenzimidazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide
CID 75795927

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate (CID 51720977) is methyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)[C@@]2(C)Oc3ccccc3NC2=O)nc1C.
What is the InChIKey of methyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is MAXSLQWYRISMGM-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-8-11(12(20)23-3)25-15(17-8)19-14(22)16(2)13(21)18-9-6-4-5-7-10(9)24-16/h4-7H,1-3H3,(H,18,21)(H,17,19,22)/t16-/m0/s1.
What are the key properties of methyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 361.38 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51720977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).