2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid

C19H17ClN4O3S — CID 177332603

IUPAC2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid
SMILESN#Cc1ccc(N2CCN(C(=S)Nc3ccc(C(=O)O)c(Cl)c3)CC2)cc1O
InChIInChI=1S/C19H17ClN4O3S/c20-16-9-13(2-4-15(16)18(26)27)22-19(28)24-7-5-23(6-8-24)14-3-1-12(11-21)17(25)10-14/h1-4,9-10,25H,5-8H2,(H,22,28)(H,26,27)
InChIKeyWYHUAMDNQGSMAD-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.13
Rot. Bonds3

About 2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid

2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid (PubChem CID 177332603) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is 2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid
PubChem CID177332603
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC Name2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid
SMILESN#Cc1ccc(N2CCN(C(=S)Nc3ccc(C(=O)O)c(Cl)c3)CC2)cc1O
InChIInChI=1S/C19H17ClN4O3S/c20-16-9-13(2-4-15(16)18(26)27)22-19(28)24-7-5-23(6-8-24)14-3-1-12(11-21)17(25)10-14/h1-4,9-10,25H,5-8H2,(H,22,28)(H,26,27)
InChIKeyWYHUAMDNQGSMAD-UHFFFAOYSA-N
XLogP3.13
TPSA99.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332776
4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid
CID 177332693
2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332601
2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332577
2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332608
N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
CID 3586677
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
CID 62947155
N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide
CID 9095864
4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 19654680

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid (CID 177332603) is 2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid is N#Cc1ccc(N2CCN(C(=S)Nc3ccc(C(=O)O)c(Cl)c3)CC2)cc1O.
What is the InChIKey of 2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid?
The InChIKey is WYHUAMDNQGSMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c20-16-9-13(2-4-15(16)18(26)27)22-19(28)24-7-5-23(6-8-24)14-3-1-12(11-21)17(25)10-14/h1-4,9-10,25H,5-8H2,(H,22,28)(H,26,27).
What are the key properties of 2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid?
2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid has a molecular weight of 416.89 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid is sourced from PubChem (CID 177332603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).