4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid

C22H18N2O3S4 — CID 172818843

IUPAC4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid
SMILESCc1sc(C(=O)S)cc1-c1nc(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)cs1
InChIInChI=1S/C22H18N2O3S4/c1-14-18(11-20(30-14)22(25)28)21-23-19(12-29-21)16-7-9-17(10-8-16)24-31(26,27)13-15-5-3-2-4-6-15/h2-12,24H,13H2,1H3,(H,25,28)
InChIKeyTYGDOZYZNOEZNB-UHFFFAOYSA-N
MW486.67 g/mol
LogP5.86
Rot. Bonds7

About 4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid

4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid (PubChem CID 172818843) has the molecular formula C22H18N2O3S4 and a molecular weight of 486.67 g/mol. Its IUPAC name is 4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid.

Molecular Properties

Compound Name4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid
PubChem CID172818843
Molecular FormulaC22H18N2O3S4
Molecular Weight486.67 g/mol
Exact Mass486.02
IUPAC Name4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid
SMILESCc1sc(C(=O)S)cc1-c1nc(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)cs1
InChIInChI=1S/C22H18N2O3S4/c1-14-18(11-20(30-14)22(25)28)21-23-19(12-29-21)16-7-9-17(10-8-16)24-31(26,27)13-15-5-3-2-4-6-15/h2-12,24H,13H2,1H3,(H,25,28)
InChIKeyTYGDOZYZNOEZNB-UHFFFAOYSA-N
XLogP5.86
TPSA76.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid?
The IUPAC name of 4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid (CID 172818843) is 4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid.
What is the SMILES notation for 4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid?
The canonical SMILES for 4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid is Cc1sc(C(=O)S)cc1-c1nc(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)cs1.
What is the InChIKey of 4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid?
The InChIKey is TYGDOZYZNOEZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S4/c1-14-18(11-20(30-14)22(25)28)21-23-19(12-29-21)16-7-9-17(10-8-16)24-31(26,27)13-15-5-3-2-4-6-15/h2-12,24H,13H2,1H3,(H,25,28).
What are the key properties of 4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid?
4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid has a molecular weight of 486.67 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(benzylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-5-methylthiophene-2-carbothioic S-acid is sourced from PubChem (CID 172818843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).