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

C15H14N2O4S — CID 25011298

IUPAC2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccncc1
InChIInChI=1S/C15H14N2O4S/c18-15(19)9-13-12-3-1-2-4-14(12)22(20,21)17(13)10-11-5-7-16-8-6-11/h1-8,13H,9-10H2,(H,18,19)/t13-/m0/s1
InChIKeyXAJNZSFTHQEDCI-ZDUSSCGKSA-N
MW318.35 g/mol
LogP1.80
Rot. Bonds4

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

2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 25011298) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID25011298
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccncc1
InChIInChI=1S/C15H14N2O4S/c18-15(19)9-13-12-3-1-2-4-14(12)22(20,21)17(13)10-11-5-7-16-8-6-11/h1-8,13H,9-10H2,(H,18,19)/t13-/m0/s1
InChIKeyXAJNZSFTHQEDCI-ZDUSSCGKSA-N
XLogP1.80
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid (CID 25011298) is 2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid is O=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccncc1.
What is the InChIKey of 2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is XAJNZSFTHQEDCI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14N2O4S/c18-15(19)9-13-12-3-1-2-4-14(12)22(20,21)17(13)10-11-5-7-16-8-6-11/h1-8,13H,9-10H2,(H,18,19)/t13-/m0/s1.
What are the key properties of 2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid has a molecular weight of 318.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxo-2-(pyridin-4-ylmethyl)-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 25011298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).