methyl (2R)-4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C17H19N3O6S2 — CID 100773509

IUPACmethyl (2R)-4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2sc(N(C)S(C)(=O)=O)nc2C)c2ccccc2O1
InChIInChI=1S/C17H19N3O6S2/c1-10-14(27-17(18-10)19(2)28(4,23)24)15(21)20-9-13(16(22)25-3)26-12-8-6-5-7-11(12)20/h5-8,13H,9H2,1-4H3/t13-/m1/s1
InChIKeySMJWGHNCZWHTSF-CYBMUJFWSA-N
MW425.49 g/mol
LogP1.43
Rot. Bonds4

About methyl (2R)-4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2R)-4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 100773509) has the molecular formula C17H19N3O6S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl (2R)-4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID100773509
Molecular FormulaC17H19N3O6S2
Molecular Weight425.49 g/mol
Exact Mass425.07
IUPAC Namemethyl (2R)-4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2sc(N(C)S(C)(=O)=O)nc2C)c2ccccc2O1
InChIInChI=1S/C17H19N3O6S2/c1-10-14(27-17(18-10)19(2)28(4,23)24)15(21)20-9-13(16(22)25-3)26-12-8-6-5-7-11(12)20/h5-8,13H,9H2,1-4H3/t13-/m1/s1
InChIKeySMJWGHNCZWHTSF-CYBMUJFWSA-N
XLogP1.43
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159063
methyl (2S)-4-[5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100767144
methyl (2R)-4-(3-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 27316848
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506
methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94177714
methyl (2R)-4-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94015147
methyl (2R)-4-[2-[methylsulfonyl(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100794847
methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100765130
methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100786077
methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 9451729
methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100797551
methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100768336

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 100773509) is methyl (2R)-4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)c2sc(N(C)S(C)(=O)=O)nc2C)c2ccccc2O1.
What is the InChIKey of methyl (2R)-4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is SMJWGHNCZWHTSF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19N3O6S2/c1-10-14(27-17(18-10)19(2)28(4,23)24)15(21)20-9-13(16(22)25-3)26-12-8-6-5-7-11(12)20/h5-8,13H,9H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl (2R)-4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2R)-4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[4-methyl-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 100773509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).