4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid

C16H11Br2ClN2O4S — CID 4506185

IUPAC4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C16H11Br2ClN2O4S/c1-25-13-9(5-8(17)6-10(13)18)14(22)21-16(26)20-12-4-7(15(23)24)2-3-11(12)19/h2-6H,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyJZJAVWZPDARNEM-UHFFFAOYSA-N
MW522.60 g/mol
LogP4.70
Rot. Bonds4

About 4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid

4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 4506185) has the molecular formula C16H11Br2ClN2O4S and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID4506185
Molecular FormulaC16H11Br2ClN2O4S
Molecular Weight522.60 g/mol
Exact Mass519.85
IUPAC Name4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C16H11Br2ClN2O4S/c1-25-13-9(5-8(17)6-10(13)18)14(22)21-16(26)20-12-4-7(15(23)24)2-3-11(12)19/h2-6H,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyJZJAVWZPDARNEM-UHFFFAOYSA-N
XLogP4.70
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17314585
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
3,5-dibromo-N-(2-chlorophenyl)-2-methoxybenzamide
CID 22777208
2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5199092
3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide
CID 21171924
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
3,5-dibromo-N-(2,4-dichlorophenyl)-2-methoxybenzamide
CID 17111223
3,5-dibromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17113663
3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 22778973

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid (CID 4506185) is 4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid is COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is JZJAVWZPDARNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2ClN2O4S/c1-25-13-9(5-8(17)6-10(13)18)14(22)21-16(26)20-12-4-7(15(23)24)2-3-11(12)19/h2-6H,1H3,(H,23,24)(H2,20,21,22,26).
What are the key properties of 4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid?
4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 522.60 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4506185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).