N-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-1,3-thiazolidin-2-imine

C13H15ClN2O2S2 — CID 4832915

IUPACN-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-1,3-thiazolidin-2-imine
SMILESO=S1(=O)CCC(N2CCS/C2=N\c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H15ClN2O2S2/c14-10-1-3-11(4-2-10)15-13-16(6-7-19-13)12-5-8-20(17,18)9-12/h1-4,12H,5-9H2/b15-13-
InChIKeyXCXVZIXACCHAAK-SQFISAMPSA-N
MW330.86 g/mol
LogP2.56
Rot. Bonds2

About N-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-1,3-thiazolidin-2-imine

N-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-1,3-thiazolidin-2-imine (PubChem CID 4832915) has the molecular formula C13H15ClN2O2S2 and a molecular weight of 330.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-1,3-thiazolidin-2-imine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-1,3-thiazolidin-2-imine
PubChem CID4832915
Molecular FormulaC13H15ClN2O2S2
Molecular Weight330.86 g/mol
Exact Mass330.03
IUPAC NameN-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-1,3-thiazolidin-2-imine
SMILESO=S1(=O)CCC(N2CCS/C2=N\c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H15ClN2O2S2/c14-10-1-3-11(4-2-10)15-13-16(6-7-19-13)12-5-8-20(17,18)9-12/h1-4,12H,5-9H2/b15-13-
InChIKeyXCXVZIXACCHAAK-SQFISAMPSA-N
XLogP2.56
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-1,3-thiazolidin-2-imine?
The IUPAC name of N-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-1,3-thiazolidin-2-imine (CID 4832915) is N-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-1,3-thiazolidin-2-imine.
What is the SMILES notation for N-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-1,3-thiazolidin-2-imine?
The canonical SMILES for N-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-1,3-thiazolidin-2-imine is O=S1(=O)CCC(N2CCS/C2=N\c2ccc(Cl)cc2)C1.
What is the InChIKey of N-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-1,3-thiazolidin-2-imine?
The InChIKey is XCXVZIXACCHAAK-SQFISAMPSA-N. The full InChI is InChI=1S/C13H15ClN2O2S2/c14-10-1-3-11(4-2-10)15-13-16(6-7-19-13)12-5-8-20(17,18)9-12/h1-4,12H,5-9H2/b15-13-.
What are the key properties of N-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-1,3-thiazolidin-2-imine?
N-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-1,3-thiazolidin-2-imine has a molecular weight of 330.86 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 4832915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).