2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid

C23H15N3O5S — CID 139229874

IUPAC2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=S)NC(=O)c1ccccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H15N3O5S/c27-19(25-23(32)24-17-11-5-3-9-15(17)22(30)31)16-10-4-6-12-18(16)26-20(28)13-7-1-2-8-14(13)21(26)29/h1-12H,(H,30,31)(H2,24,25,27,32)
InChIKeyIZNFSKCYNRLEQP-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.31
Rot. Bonds4

About 2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid

2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid (PubChem CID 139229874) has the molecular formula C23H15N3O5S and a molecular weight of 445.46 g/mol. Its IUPAC name is 2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid
PubChem CID139229874
Molecular FormulaC23H15N3O5S
Molecular Weight445.46 g/mol
Exact Mass445.07
IUPAC Name2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=S)NC(=O)c1ccccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H15N3O5S/c27-19(25-23(32)24-17-11-5-3-9-15(17)22(30)31)16-10-4-6-12-18(16)26-20(28)13-7-1-2-8-14(13)21(26)29/h1-12H,(H,30,31)(H2,24,25,27,32)
InChIKeyIZNFSKCYNRLEQP-UHFFFAOYSA-N
XLogP3.31
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 4505501
2-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
CID 4504563
2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid
CID 58190030
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 4506814
2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-2-methylpropanoic acid
CID 101120220
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 4626816
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 3519827
2-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406083
N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)benzamide
CID 168516541
2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4507533
2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504567
2-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190152

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid?
The IUPAC name of 2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid (CID 139229874) is 2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid is O=C(O)c1ccccc1NC(=S)NC(=O)c1ccccc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid?
The InChIKey is IZNFSKCYNRLEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O5S/c27-19(25-23(32)24-17-11-5-3-9-15(17)22(30)31)16-10-4-6-12-18(16)26-20(28)13-7-1-2-8-14(13)21(26)29/h1-12H,(H,30,31)(H2,24,25,27,32).
What are the key properties of 2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid?
2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid has a molecular weight of 445.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-dioxoisoindol-2-yl)benzoyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 139229874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).