2-[1-(2-chloro-3-methylphenyl)-2-(3-fluorophenyl)ethyl]imino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide

C26H22ClF4N3S2 — CID 25168804

IUPAC2-[1-(2-chloro-3-methylphenyl)-2-(3-fluorophenyl)ethyl]imino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide
SMILESCc1cccc(C(Cc2cccc(F)c2)/N=C2\SCCN2C(=S)Nc2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C26H22ClF4N3S2/c1-16-5-2-10-21(23(16)27)22(14-17-6-3-8-19(28)13-17)33-25-34(11-12-36-25)24(35)32-20-9-4-7-18(15-20)26(29,30)31/h2-10,13,15,22H,11-12,14H2,1H3,(H,32,35)/b33-25-
InChIKeyOEYFVWAOEOVHKC-IVQJCJPDSA-N
MW552.06 g/mol
LogP7.89
Rot. Bonds5

About 2-[1-(2-chloro-3-methylphenyl)-2-(3-fluorophenyl)ethyl]imino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide

2-[1-(2-chloro-3-methylphenyl)-2-(3-fluorophenyl)ethyl]imino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide (PubChem CID 25168804) has the molecular formula C26H22ClF4N3S2 and a molecular weight of 552.06 g/mol. Its IUPAC name is 2-[1-(2-chloro-3-methylphenyl)-2-(3-fluorophenyl)ethyl]imino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound Name2-[1-(2-chloro-3-methylphenyl)-2-(3-fluorophenyl)ethyl]imino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide
PubChem CID25168804
Molecular FormulaC26H22ClF4N3S2
Molecular Weight552.06 g/mol
Exact Mass551.09
IUPAC Name2-[1-(2-chloro-3-methylphenyl)-2-(3-fluorophenyl)ethyl]imino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide
SMILESCc1cccc(C(Cc2cccc(F)c2)/N=C2\SCCN2C(=S)Nc2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C26H22ClF4N3S2/c1-16-5-2-10-21(23(16)27)22(14-17-6-3-8-19(28)13-17)33-25-34(11-12-36-25)24(35)32-20-9-4-7-18(15-20)26(29,30)31/h2-10,13,15,22H,11-12,14H2,1H3,(H,32,35)/b33-25-
InChIKeyOEYFVWAOEOVHKC-IVQJCJPDSA-N
XLogP7.89
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.06
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 108901125
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CID 21320189
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(2-chloro-5-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489485
2-chloro-2-(3-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
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CID 100745009

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-3-methylphenyl)-2-(3-fluorophenyl)ethyl]imino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of 2-[1-(2-chloro-3-methylphenyl)-2-(3-fluorophenyl)ethyl]imino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide (CID 25168804) is 2-[1-(2-chloro-3-methylphenyl)-2-(3-fluorophenyl)ethyl]imino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for 2-[1-(2-chloro-3-methylphenyl)-2-(3-fluorophenyl)ethyl]imino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for 2-[1-(2-chloro-3-methylphenyl)-2-(3-fluorophenyl)ethyl]imino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide is Cc1cccc(C(Cc2cccc(F)c2)/N=C2\SCCN2C(=S)Nc2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of 2-[1-(2-chloro-3-methylphenyl)-2-(3-fluorophenyl)ethyl]imino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide?
The InChIKey is OEYFVWAOEOVHKC-IVQJCJPDSA-N. The full InChI is InChI=1S/C26H22ClF4N3S2/c1-16-5-2-10-21(23(16)27)22(14-17-6-3-8-19(28)13-17)33-25-34(11-12-36-25)24(35)32-20-9-4-7-18(15-20)26(29,30)31/h2-10,13,15,22H,11-12,14H2,1H3,(H,32,35)/b33-25-.
What are the key properties of 2-[1-(2-chloro-3-methylphenyl)-2-(3-fluorophenyl)ethyl]imino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide?
2-[1-(2-chloro-3-methylphenyl)-2-(3-fluorophenyl)ethyl]imino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide has a molecular weight of 552.06 g/mol, XLogP of 7.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-3-methylphenyl)-2-(3-fluorophenyl)ethyl]imino-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 25168804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).