5-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]thiophene-3-carboxylic acid

C15H15NO4S3 — CID 96541863

IUPAC5-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]thiophene-3-carboxylic acid
SMILESC[C@@H]1Sc2ccccc2N(S(=O)(=O)c2cc(C(=O)O)cs2)[C@H]1C
InChIInChI=1S/C15H15NO4S3/c1-9-10(2)22-13-6-4-3-5-12(13)16(9)23(19,20)14-7-11(8-21-14)15(17)18/h3-10H,1-2H3,(H,17,18)/t9-,10-/m0/s1
InChIKeyKSJHSQKNFXNGPZ-UWVGGRQHSA-N
MW369.49 g/mol
LogP3.52
Rot. Bonds3

About 5-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]thiophene-3-carboxylic acid

5-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]thiophene-3-carboxylic acid (PubChem CID 96541863) has the molecular formula C15H15NO4S3 and a molecular weight of 369.49 g/mol. Its IUPAC name is 5-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]thiophene-3-carboxylic acid
PubChem CID96541863
Molecular FormulaC15H15NO4S3
Molecular Weight369.49 g/mol
Exact Mass369.02
IUPAC Name5-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]thiophene-3-carboxylic acid
SMILESC[C@@H]1Sc2ccccc2N(S(=O)(=O)c2cc(C(=O)O)cs2)[C@H]1C
InChIInChI=1S/C15H15NO4S3/c1-9-10(2)22-13-6-4-3-5-12(13)16(9)23(19,20)14-7-11(8-21-14)15(17)18/h3-10H,1-2H3,(H,17,18)/t9-,10-/m0/s1
InChIKeyKSJHSQKNFXNGPZ-UWVGGRQHSA-N
XLogP3.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]thiophene-3-carboxylic acid (CID 96541863) is 5-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]thiophene-3-carboxylic acid is C[C@@H]1Sc2ccccc2N(S(=O)(=O)c2cc(C(=O)O)cs2)[C@H]1C.
What is the InChIKey of 5-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]thiophene-3-carboxylic acid?
The InChIKey is KSJHSQKNFXNGPZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H15NO4S3/c1-9-10(2)22-13-6-4-3-5-12(13)16(9)23(19,20)14-7-11(8-21-14)15(17)18/h3-10H,1-2H3,(H,17,18)/t9-,10-/m0/s1.
What are the key properties of 5-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]thiophene-3-carboxylic acid?
5-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]thiophene-3-carboxylic acid has a molecular weight of 369.49 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3S)-2,3-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl]sulfonyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 96541863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).