4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide

C15H12ClN3O2S3 — CID 18537035

IUPAC4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccc(Cl)cc3)cs2)c(S(C)(=O)=O)s1
InChIInChI=1S/C15H12ClN3O2S3/c1-24(20,21)15-10(6-12(23-15)13(17)18)14-19-11(7-22-14)8-2-4-9(16)5-3-8/h2-7H,1H3,(H3,17,18)
InChIKeyCBAMVLSSMLKIOB-UHFFFAOYSA-N
MW397.93 g/mol
LogP3.88
Rot. Bonds4

About 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide (PubChem CID 18537035) has the molecular formula C15H12ClN3O2S3 and a molecular weight of 397.93 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide
PubChem CID18537035
Molecular FormulaC15H12ClN3O2S3
Molecular Weight397.93 g/mol
Exact Mass396.98
IUPAC Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccc(Cl)cc3)cs2)c(S(C)(=O)=O)s1
InChIInChI=1S/C15H12ClN3O2S3/c1-24(20,21)15-10(6-12(23-15)13(17)18)14-19-11(7-22-14)8-2-4-9(16)5-3-8/h2-7H,1H3,(H3,17,18)
InChIKeyCBAMVLSSMLKIOB-UHFFFAOYSA-N
XLogP3.88
TPSA96.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide (CID 18537035) is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3ccc(Cl)cc3)cs2)c(S(C)(=O)=O)s1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide?
The InChIKey is CBAMVLSSMLKIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S3/c1-24(20,21)15-10(6-12(23-15)13(17)18)14-19-11(7-22-14)8-2-4-9(16)5-3-8/h2-7H,1H3,(H3,17,18).
What are the key properties of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide?
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide has a molecular weight of 397.93 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylthiophene-2-carboximidamide is sourced from PubChem (CID 18537035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).