4-[[4-[4-(benzenesulfonamido)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid

C21H16N2O4S4 — CID 54533529

IUPAC4-[[4-[4-(benzenesulfonamido)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2nc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)cs2)cs1
InChIInChI=1S/C21H16N2O4S4/c24-21(25)19-10-16(11-29-19)28-13-20-22-18(12-30-20)14-6-8-15(9-7-14)23-31(26,27)17-4-2-1-3-5-17/h1-12,23H,13H2,(H,24,25)
InChIKeyYYFAYQBNKUPQNK-UHFFFAOYSA-N
MW488.64 g/mol
LogP5.66
Rot. Bonds8

About 4-[[4-[4-(benzenesulfonamido)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid

4-[[4-[4-(benzenesulfonamido)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 54533529) has the molecular formula C21H16N2O4S4 and a molecular weight of 488.64 g/mol. Its IUPAC name is 4-[[4-[4-(benzenesulfonamido)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[4-(benzenesulfonamido)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID54533529
Molecular FormulaC21H16N2O4S4
Molecular Weight488.64 g/mol
Exact Mass488.00
IUPAC Name4-[[4-[4-(benzenesulfonamido)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2nc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)cs2)cs1
InChIInChI=1S/C21H16N2O4S4/c24-21(25)19-10-16(11-29-19)28-13-20-22-18(12-30-20)14-6-8-15(9-7-14)23-31(26,27)17-4-2-1-3-5-17/h1-12,23H,13H2,(H,24,25)
InChIKeyYYFAYQBNKUPQNK-UHFFFAOYSA-N
XLogP5.66
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(benzenesulfonamido)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[4-[4-(benzenesulfonamido)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid (CID 54533529) is 4-[[4-[4-(benzenesulfonamido)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[4-[4-(benzenesulfonamido)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[4-[4-(benzenesulfonamido)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid is O=C(O)c1cc(SCc2nc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)cs2)cs1.
What is the InChIKey of 4-[[4-[4-(benzenesulfonamido)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is YYFAYQBNKUPQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S4/c24-21(25)19-10-16(11-29-19)28-13-20-22-18(12-30-20)14-6-8-15(9-7-14)23-31(26,27)17-4-2-1-3-5-17/h1-12,23H,13H2,(H,24,25).
What are the key properties of 4-[[4-[4-(benzenesulfonamido)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid?
4-[[4-[4-(benzenesulfonamido)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 488.64 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(benzenesulfonamido)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 54533529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).