2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

C17H17NO5S — CID 24747485

IUPAC2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESCOc1ccc(CN2[C@@H](CC(=O)O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C17H17NO5S/c1-23-13-8-6-12(7-9-13)11-18-15(10-17(19)20)14-4-2-3-5-16(14)24(18,21)22/h2-9,15H,10-11H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyOTEKCINGJYUXRJ-HNNXBMFYSA-N
MW347.39 g/mol
LogP2.42
Rot. Bonds5

About 2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid

2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 24747485) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID24747485
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESCOc1ccc(CN2[C@@H](CC(=O)O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C17H17NO5S/c1-23-13-8-6-12(7-9-13)11-18-15(10-17(19)20)14-4-2-3-5-16(14)24(18,21)22/h2-9,15H,10-11H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyOTEKCINGJYUXRJ-HNNXBMFYSA-N
XLogP2.42
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (CID 24747485) is 2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is COc1ccc(CN2[C@@H](CC(=O)O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is OTEKCINGJYUXRJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-23-13-8-6-12(7-9-13)11-18-15(10-17(19)20)14-4-2-3-5-16(14)24(18,21)22/h2-9,15H,10-11H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of 2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid has a molecular weight of 347.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 24747485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).