[3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate

C17H12INO2S2 — CID 56697906

IUPAC[3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2csc(=S)n2-c2ccc(I)cc2)c1
InChIInChI=1S/C17H12INO2S2/c1-11-3-2-4-12(9-11)16(20)21-15-10-23-17(22)19(15)14-7-5-13(18)6-8-14/h2-10H,1H3
InChIKeyKAUBRVJKQGXVBF-UHFFFAOYSA-N
MW453.33 g/mol
LogP5.40
Rot. Bonds3

About [3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate

[3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate (PubChem CID 56697906) has the molecular formula C17H12INO2S2 and a molecular weight of 453.33 g/mol. Its IUPAC name is [3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate
PubChem CID56697906
Molecular FormulaC17H12INO2S2
Molecular Weight453.33 g/mol
Exact Mass452.94
IUPAC Name[3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2csc(=S)n2-c2ccc(I)cc2)c1
InChIInChI=1S/C17H12INO2S2/c1-11-3-2-4-12(9-11)16(20)21-15-10-23-17(22)19(15)14-7-5-13(18)6-8-14/h2-10H,1H3
InChIKeyKAUBRVJKQGXVBF-UHFFFAOYSA-N
XLogP5.40
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate 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 [3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate?
The IUPAC name of [3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate (CID 56697906) is [3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate.
What is the SMILES notation for [3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate?
The canonical SMILES for [3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2csc(=S)n2-c2ccc(I)cc2)c1.
What is the InChIKey of [3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate?
The InChIKey is KAUBRVJKQGXVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12INO2S2/c1-11-3-2-4-12(9-11)16(20)21-15-10-23-17(22)19(15)14-7-5-13(18)6-8-14/h2-10H,1H3.
What are the key properties of [3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate?
[3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate has a molecular weight of 453.33 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-iodophenyl)-2-sulfanylidene-1,3-thiazol-4-yl] 3-methylbenzoate is sourced from PubChem (CID 56697906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).