N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzamide

C23H14ClF3N2O3S2 — CID 18871414

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CN2C(=O)S/C(=C\c3cccs3)C2=O)cc1
InChIInChI=1S/C23H14ClF3N2O3S2/c24-17-8-7-15(23(25,26)27)10-18(17)28-20(30)14-5-3-13(4-6-14)12-29-21(31)19(34-22(29)32)11-16-2-1-9-33-16/h1-11H,12H2,(H,28,30)/b19-11-
InChIKeyWIMNIBPSZPRLQO-ODLFYWEKSA-N
MW522.96 g/mol
LogP6.91
Rot. Bonds5

About N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzamide (PubChem CID 18871414) has the molecular formula C23H14ClF3N2O3S2 and a molecular weight of 522.96 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzamide
PubChem CID18871414
Molecular FormulaC23H14ClF3N2O3S2
Molecular Weight522.96 g/mol
Exact Mass522.01
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CN2C(=O)S/C(=C\c3cccs3)C2=O)cc1
InChIInChI=1S/C23H14ClF3N2O3S2/c24-17-8-7-15(23(25,26)27)10-18(17)28-20(30)14-5-3-13(4-6-14)12-29-21(31)19(34-22(29)32)11-16-2-1-9-33-16/h1-11H,12H2,(H,28,30)/b19-11-
InChIKeyWIMNIBPSZPRLQO-ODLFYWEKSA-N
XLogP6.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.96
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1338374
4-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-N-(3-methylphenyl)benzamide
CID 18871367
(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 43018863
1-benzyl-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide
CID 8671010
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 71953929
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 18772874
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 2316889
(5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 126172216
5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid
CID 23125147
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(phenylsulfanylmethyl)benzamide
CID 126129121
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 24619270
5-[[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 171136421

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzamide (CID 18871414) is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CN2C(=O)S/C(=C\c3cccs3)C2=O)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzamide?
The InChIKey is WIMNIBPSZPRLQO-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H14ClF3N2O3S2/c24-17-8-7-15(23(25,26)27)10-18(17)28-20(30)14-5-3-13(4-6-14)12-29-21(31)19(34-22(29)32)11-16-2-1-9-33-16/h1-11H,12H2,(H,28,30)/b19-11-.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzamide has a molecular weight of 522.96 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 18871414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).