2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid

C24H22ClN3O3S2 — CID 19316593

IUPAC2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(Cl)c(C(=O)O)c3)c2)cc1
InChIInChI=1S/C24H22ClN3O3S2/c1-14-6-8-16(9-7-14)27-24(32)28-17-4-3-5-19(12-17)33-15(2)22(29)26-18-10-11-21(25)20(13-18)23(30)31/h3-13,15H,1-2H3,(H,26,29)(H,30,31)(H2,27,28,32)
InChIKeyITBBXBKPEAEJBG-UHFFFAOYSA-N
MW500.05 g/mol
LogP6.27
Rot. Bonds7

About 2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid

2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 19316593) has the molecular formula C24H22ClN3O3S2 and a molecular weight of 500.05 g/mol. Its IUPAC name is 2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID19316593
Molecular FormulaC24H22ClN3O3S2
Molecular Weight500.05 g/mol
Exact Mass499.08
IUPAC Name2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(Cl)c(C(=O)O)c3)c2)cc1
InChIInChI=1S/C24H22ClN3O3S2/c1-14-6-8-16(9-7-14)27-24(32)28-17-4-3-5-19(12-17)33-15(2)22(29)26-18-10-11-21(25)20(13-18)23(30)31/h3-13,15H,1-2H3,(H,26,29)(H,30,31)(H2,27,28,32)
InChIKeyITBBXBKPEAEJBG-UHFFFAOYSA-N
XLogP6.27
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.05
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316550
N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316564
2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid
CID 23772380
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316560
N-(2,4-dichlorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316553
5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 18894218
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316590
4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19317171
N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316592
N-(2,3-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316264
N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316271
5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19630335

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid (CID 19316593) is 2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid is Cc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(Cl)c(C(=O)O)c3)c2)cc1.
What is the InChIKey of 2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is ITBBXBKPEAEJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S2/c1-14-6-8-16(9-7-14)27-24(32)28-17-4-3-5-19(12-17)33-15(2)22(29)26-18-10-11-21(25)20(13-18)23(30)31/h3-13,15H,1-2H3,(H,26,29)(H,30,31)(H2,27,28,32).
What are the key properties of 2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid?
2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 500.05 g/mol, XLogP of 6.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 19316593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).