1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone

C24H21ClN2OS — CID 2446527

IUPAC1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone
SMILESCc1c(Cl)cccc1/N=C1\SCCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21ClN2OS/c1-17-20(25)13-8-14-21(17)26-24-27(15-16-29-24)23(28)22(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,22H,15-16H2,1H3/b26-24-
InChIKeyNTZQLVOUXGBHKY-LCUIJRPUSA-N
MW420.97 g/mol
LogP6.04
Rot. Bonds4

About 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone

1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone (PubChem CID 2446527) has the molecular formula C24H21ClN2OS and a molecular weight of 420.97 g/mol. Its IUPAC name is 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone
PubChem CID2446527
Molecular FormulaC24H21ClN2OS
Molecular Weight420.97 g/mol
Exact Mass420.11
IUPAC Name1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone
SMILESCc1c(Cl)cccc1/N=C1\SCCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21ClN2OS/c1-17-20(25)13-8-14-21(17)26-24-27(15-16-29-24)23(28)22(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,22H,15-16H2,1H3/b26-24-
InChIKeyNTZQLVOUXGBHKY-LCUIJRPUSA-N
XLogP6.04
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.97
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone (CID 2446527) is 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone is Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone?
The InChIKey is NTZQLVOUXGBHKY-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H21ClN2OS/c1-17-20(25)13-8-14-21(17)26-24-27(15-16-29-24)23(28)22(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,22H,15-16H2,1H3/b26-24-.
What are the key properties of 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone?
1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone has a molecular weight of 420.97 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-2,2-diphenylethanone is sourced from PubChem (CID 2446527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).