2-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-1,3-thiazolidine-3-carbaldehyde

C15H12ClN5OS3 — CID 18707680

IUPAC2-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-1,3-thiazolidine-3-carbaldehyde
SMILESO=CN1CCSC1c1nnc(Sc2ncc(Cl)s2)n1-c1ccccc1
InChIInChI=1S/C15H12ClN5OS3/c16-11-8-17-15(24-11)25-14-19-18-12(13-20(9-22)6-7-23-13)21(14)10-4-2-1-3-5-10/h1-5,8-9,13H,6-7H2
InChIKeyMONIRJSQFFUIIO-UHFFFAOYSA-N
MW409.95 g/mol
LogP3.73
Rot. Bonds5

About 2-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-1,3-thiazolidine-3-carbaldehyde

2-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-1,3-thiazolidine-3-carbaldehyde (PubChem CID 18707680) has the molecular formula C15H12ClN5OS3 and a molecular weight of 409.95 g/mol. Its IUPAC name is 2-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-1,3-thiazolidine-3-carbaldehyde.

Molecular Properties

Compound Name2-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-1,3-thiazolidine-3-carbaldehyde
PubChem CID18707680
Molecular FormulaC15H12ClN5OS3
Molecular Weight409.95 g/mol
Exact Mass408.99
IUPAC Name2-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-1,3-thiazolidine-3-carbaldehyde
SMILESO=CN1CCSC1c1nnc(Sc2ncc(Cl)s2)n1-c1ccccc1
InChIInChI=1S/C15H12ClN5OS3/c16-11-8-17-15(24-11)25-14-19-18-12(13-20(9-22)6-7-23-13)21(14)10-4-2-1-3-5-10/h1-5,8-9,13H,6-7H2
InChIKeyMONIRJSQFFUIIO-UHFFFAOYSA-N
XLogP3.73
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.95
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-1,3-thiazolidine-3-carbaldehyde?
The IUPAC name of 2-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-1,3-thiazolidine-3-carbaldehyde (CID 18707680) is 2-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-1,3-thiazolidine-3-carbaldehyde.
What is the SMILES notation for 2-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-1,3-thiazolidine-3-carbaldehyde?
The canonical SMILES for 2-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-1,3-thiazolidine-3-carbaldehyde is O=CN1CCSC1c1nnc(Sc2ncc(Cl)s2)n1-c1ccccc1.
What is the InChIKey of 2-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-1,3-thiazolidine-3-carbaldehyde?
The InChIKey is MONIRJSQFFUIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5OS3/c16-11-8-17-15(24-11)25-14-19-18-12(13-20(9-22)6-7-23-13)21(14)10-4-2-1-3-5-10/h1-5,8-9,13H,6-7H2.
What are the key properties of 2-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-1,3-thiazolidine-3-carbaldehyde?
2-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-1,3-thiazolidine-3-carbaldehyde has a molecular weight of 409.95 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-1,3-thiazolidine-3-carbaldehyde is sourced from PubChem (CID 18707680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).