(3S)-3-(acetyloxymethyl)-4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride

C16H17ClN2O5S — CID 67071938

IUPAC(3S)-3-(acetyloxymethyl)-4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride
SMILESCC(=O)OC[C@@H]1COc2c(C(=O)O)cccc2N1c1ncc(C)s1.Cl
InChIInChI=1S/C16H16N2O5S.ClH/c1-9-6-17-16(24-9)18-11(7-22-10(2)19)8-23-14-12(15(20)21)4-3-5-13(14)18;/h3-6,11H,7-8H2,1-2H3,(H,20,21);1H/t11-;/m1./s1
InChIKeyNSRDSIKIFPVYHH-RFVHGSKJSA-N
MW384.84 g/mol
LogP3.03
Rot. Bonds4

About (3S)-3-(acetyloxymethyl)-4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride

(3S)-3-(acetyloxymethyl)-4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride (PubChem CID 67071938) has the molecular formula C16H17ClN2O5S and a molecular weight of 384.84 g/mol. Its IUPAC name is (3S)-3-(acetyloxymethyl)-4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(acetyloxymethyl)-4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride
PubChem CID67071938
Molecular FormulaC16H17ClN2O5S
Molecular Weight384.84 g/mol
Exact Mass384.05
IUPAC Name(3S)-3-(acetyloxymethyl)-4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride
SMILESCC(=O)OC[C@@H]1COc2c(C(=O)O)cccc2N1c1ncc(C)s1.Cl
InChIInChI=1S/C16H16N2O5S.ClH/c1-9-6-17-16(24-9)18-11(7-22-10(2)19)8-23-14-12(15(20)21)4-3-5-13(14)18;/h3-6,11H,7-8H2,1-2H3,(H,20,21);1H/t11-;/m1./s1
InChIKeyNSRDSIKIFPVYHH-RFVHGSKJSA-N
XLogP3.03
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(acetyloxymethyl)-4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride?
The IUPAC name of (3S)-3-(acetyloxymethyl)-4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride (CID 67071938) is (3S)-3-(acetyloxymethyl)-4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S)-3-(acetyloxymethyl)-4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride?
The canonical SMILES for (3S)-3-(acetyloxymethyl)-4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride is CC(=O)OC[C@@H]1COc2c(C(=O)O)cccc2N1c1ncc(C)s1.Cl.
What is the InChIKey of (3S)-3-(acetyloxymethyl)-4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride?
The InChIKey is NSRDSIKIFPVYHH-RFVHGSKJSA-N. The full InChI is InChI=1S/C16H16N2O5S.ClH/c1-9-6-17-16(24-9)18-11(7-22-10(2)19)8-23-14-12(15(20)21)4-3-5-13(14)18;/h3-6,11H,7-8H2,1-2H3,(H,20,21);1H/t11-;/m1./s1.
What are the key properties of (3S)-3-(acetyloxymethyl)-4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride?
(3S)-3-(acetyloxymethyl)-4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride has a molecular weight of 384.84 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(acetyloxymethyl)-4-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride is sourced from PubChem (CID 67071938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).