3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one

C13H10ClN3OS2 — CID 3157014

IUPAC3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1ncc(Cc2ccccc2Cl)s1
InChIInChI=1S/C13H10ClN3OS2/c14-10-4-2-1-3-8(10)5-9-6-16-13(20-9)17-11(18)7-19-12(17)15/h1-4,6,15H,5,7H2/b15-12-
InChIKeyNGMRMMAZVZRZBV-QINSGFPZSA-N
MW323.83 g/mol
LogP3.40
Rot. Bonds3

About 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one

3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 3157014) has the molecular formula C13H10ClN3OS2 and a molecular weight of 323.83 g/mol. Its IUPAC name is 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one
PubChem CID3157014
Molecular FormulaC13H10ClN3OS2
Molecular Weight323.83 g/mol
Exact Mass323.00
IUPAC Name3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1ncc(Cc2ccccc2Cl)s1
InChIInChI=1S/C13H10ClN3OS2/c14-10-4-2-1-3-8(10)5-9-6-16-13(20-9)17-11(18)7-19-12(17)15/h1-4,6,15H,5,7H2/b15-12-
InChIKeyNGMRMMAZVZRZBV-QINSGFPZSA-N
XLogP3.40
TPSA57.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one (CID 3157014) is 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1ncc(Cc2ccccc2Cl)s1.
What is the InChIKey of 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is NGMRMMAZVZRZBV-QINSGFPZSA-N. The full InChI is InChI=1S/C13H10ClN3OS2/c14-10-4-2-1-3-8(10)5-9-6-16-13(20-9)17-11(18)7-19-12(17)15/h1-4,6,15H,5,7H2/b15-12-.
What are the key properties of 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one?
3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 323.83 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3157014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).