(3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C19H22N2O5S — CID 67071922

IUPAC(3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCc1cnc(N2c3cccc(C(=O)O)c3OC[C@H]2COC2CCCCO2)s1
InChIInChI=1S/C19H22N2O5S/c1-12-9-20-19(27-12)21-13(10-25-16-7-2-3-8-24-16)11-26-17-14(18(22)23)5-4-6-15(17)21/h4-6,9,13,16H,2-3,7-8,10-11H2,1H3,(H,22,23)/t13-,16?/m1/s1
InChIKeyYBCNRAFPQBJWCA-JBZHPUCOSA-N
MW390.46 g/mol
LogP3.59
Rot. Bonds5

About (3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

(3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 67071922) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is (3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID67071922
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name(3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCc1cnc(N2c3cccc(C(=O)O)c3OC[C@H]2COC2CCCCO2)s1
InChIInChI=1S/C19H22N2O5S/c1-12-9-20-19(27-12)21-13(10-25-16-7-2-3-8-24-16)11-26-17-14(18(22)23)5-4-6-15(17)21/h4-6,9,13,16H,2-3,7-8,10-11H2,1H3,(H,22,23)/t13-,16?/m1/s1
InChIKeyYBCNRAFPQBJWCA-JBZHPUCOSA-N
XLogP3.59
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of (3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 67071922) is (3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for (3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for (3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is Cc1cnc(N2c3cccc(C(=O)O)c3OC[C@H]2COC2CCCCO2)s1.
What is the InChIKey of (3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is YBCNRAFPQBJWCA-JBZHPUCOSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-12-9-20-19(27-12)21-13(10-25-16-7-2-3-8-24-16)11-26-17-14(18(22)23)5-4-6-15(17)21/h4-6,9,13,16H,2-3,7-8,10-11H2,1H3,(H,22,23)/t13-,16?/m1/s1.
What are the key properties of (3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
(3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 390.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-2-yloxymethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 67071922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).