2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid

C19H18N2O5S — CID 25486754

IUPAC2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid
SMILESCNC(=O)[C@@H]1CN(C(=O)CSc2ccccc2C(=O)O)c2ccccc2O1
InChIInChI=1S/C19H18N2O5S/c1-20-18(23)15-10-21(13-7-3-4-8-14(13)26-15)17(22)11-27-16-9-5-2-6-12(16)19(24)25/h2-9,15H,10-11H2,1H3,(H,20,23)(H,24,25)/t15-/m0/s1
InChIKeyCAVJWSPLDAHFAG-HNNXBMFYSA-N
MW386.43 g/mol
LogP2.02
Rot. Bonds5

About 2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid

2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 25486754) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid
PubChem CID25486754
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid
SMILESCNC(=O)[C@@H]1CN(C(=O)CSc2ccccc2C(=O)O)c2ccccc2O1
InChIInChI=1S/C19H18N2O5S/c1-20-18(23)15-10-21(13-7-3-4-8-14(13)26-15)17(22)11-27-16-9-5-2-6-12(16)19(24)25/h2-9,15H,10-11H2,1H3,(H,20,23)(H,24,25)/t15-/m0/s1
InChIKeyCAVJWSPLDAHFAG-HNNXBMFYSA-N
XLogP2.02
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid with MolForge

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Related Compounds

(2S)-4-[2-(2,5-difluorophenyl)sulfanylacetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946713
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
N-methyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 167903774
4-(2,2-diphenylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616396
(2R)-4-[(3S)-3-acetamido-3-phenylpropanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945483
(2S)-4-(2-benzamidoacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945193
(2R)-4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41089491
4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17402187
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
(2R)-4-(2-cyclopentylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945354
4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 47015847
(2S)-4-[3-[(2-chlorobenzoyl)amino]propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945451

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid (CID 25486754) is 2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid is CNC(=O)[C@@H]1CN(C(=O)CSc2ccccc2C(=O)O)c2ccccc2O1.
What is the InChIKey of 2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is CAVJWSPLDAHFAG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-20-18(23)15-10-21(13-7-3-4-8-14(13)26-15)17(22)11-27-16-9-5-2-6-12(16)19(24)25/h2-9,15H,10-11H2,1H3,(H,20,23)(H,24,25)/t15-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid?
2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 386.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 25486754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).