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

C16H14ClNO4S — CID 25011294

IUPAC2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO4S/c17-12-7-5-11(6-8-12)10-18-14(9-16(19)20)13-3-1-2-4-15(13)23(18,21)22/h1-8,14H,9-10H2,(H,19,20)/t14-/m0/s1
InChIKeyMUBLUYYCOXSUOZ-AWEZNQCLSA-N
MW351.81 g/mol
LogP3.06
Rot. Bonds4

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

2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (PubChem CID 25011294) has the molecular formula C16H14ClNO4S and a molecular weight of 351.81 g/mol. Its IUPAC name is 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
PubChem CID25011294
Molecular FormulaC16H14ClNO4S
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC Name2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid
SMILESO=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO4S/c17-12-7-5-11(6-8-12)10-18-14(9-16(19)20)13-3-1-2-4-15(13)23(18,21)22/h1-8,14H,9-10H2,(H,19,20)/t14-/m0/s1
InChIKeyMUBLUYYCOXSUOZ-AWEZNQCLSA-N
XLogP3.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid (CID 25011294) is 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is O=C(O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
The InChIKey is MUBLUYYCOXSUOZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14ClNO4S/c17-12-7-5-11(6-8-12)10-18-14(9-16(19)20)13-3-1-2-4-15(13)23(18,21)22/h1-8,14H,9-10H2,(H,19,20)/t14-/m0/s1.
What are the key properties of 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid?
2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid has a molecular weight of 351.81 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 25011294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).