3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid

C17H15ClN2O5S — CID 28687773

IUPAC3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)O)cc(Cl)c2OC)c1
InChIInChI=1S/C17H15ClN2O5S/c1-24-11-5-3-4-9(6-11)15(21)20-17(26)19-13-8-10(16(22)23)7-12(18)14(13)25-2/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,26)
InChIKeyXCSJDKJDEXLNNQ-UHFFFAOYSA-N
MW394.84 g/mol
LogP3.18
Rot. Bonds5

About 3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid

3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 28687773) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is 3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID28687773
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)O)cc(Cl)c2OC)c1
InChIInChI=1S/C17H15ClN2O5S/c1-24-11-5-3-4-9(6-11)15(21)20-17(26)19-13-8-10(16(22)23)7-12(18)14(13)25-2/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,26)
InChIKeyXCSJDKJDEXLNNQ-UHFFFAOYSA-N
XLogP3.18
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.18
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

3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28687195
3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 22778973
3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 50849892
3-chloro-5-[(3,4-dichlorobenzoyl)amino]-4-methoxybenzoic acid
CID 28668233
3-(benzoylcarbamothioylamino)-4,5-dichlorobenzoic acid
CID 91688333
N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 54859845
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 4506174
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 54860110
N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
CID 881943
3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 1328927
2-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 6945257
3-chloro-5-[(4-chlorobenzoyl)amino]-4-methoxybenzoic acid
CID 28667648

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid (CID 28687773) is 3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid is COc1cccc(C(=O)NC(=S)Nc2cc(C(=O)O)cc(Cl)c2OC)c1.
What is the InChIKey of 3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is XCSJDKJDEXLNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-24-11-5-3-4-9(6-11)15(21)20-17(26)19-13-8-10(16(22)23)7-12(18)14(13)25-2/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,26).
What are the key properties of 3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid?
3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 394.84 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 28687773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).