2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid

C17H11Cl2IN2O3S — CID 6294188

IUPAC2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C17H11Cl2IN2O3S/c18-10-3-1-9(13(19)7-10)2-6-15(23)22-17(26)21-14-5-4-11(20)8-12(14)16(24)25/h1-8H,(H,24,25)(H2,21,22,23,26)/b6-2+
InChIKeyGXBDDPBAGQVHTI-QHHAFSJGSA-N
MW521.16 g/mol
LogP4.82
Rot. Bonds4

About 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid

2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid (PubChem CID 6294188) has the molecular formula C17H11Cl2IN2O3S and a molecular weight of 521.16 g/mol. Its IUPAC name is 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid
PubChem CID6294188
Molecular FormulaC17H11Cl2IN2O3S
Molecular Weight521.16 g/mol
Exact Mass519.89
IUPAC Name2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C17H11Cl2IN2O3S/c18-10-3-1-9(13(19)7-10)2-6-15(23)22-17(26)21-14-5-4-11(20)8-12(14)16(24)25/h1-8H,(H,24,25)(H2,21,22,23,26)/b6-2+
InChIKeyGXBDDPBAGQVHTI-QHHAFSJGSA-N
XLogP4.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.16
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4508044
(E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 17115431
(E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17104886
3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 1344675
2-chloro-N-[(2,4-dichlorophenyl)carbamothioyl]-5-iodobenzamide
CID 2202064
5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3494401
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
(E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6126200
(E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 1346256
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6160851
5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292165

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid?
The IUPAC name of 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid (CID 6294188) is 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid?
The canonical SMILES for 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid is O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid?
The InChIKey is GXBDDPBAGQVHTI-QHHAFSJGSA-N. The full InChI is InChI=1S/C17H11Cl2IN2O3S/c18-10-3-1-9(13(19)7-10)2-6-15(23)22-17(26)21-14-5-4-11(20)8-12(14)16(24)25/h1-8H,(H,24,25)(H2,21,22,23,26)/b6-2+.
What are the key properties of 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid?
2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid has a molecular weight of 521.16 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid is sourced from PubChem (CID 6294188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).