5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid

C16H11ClN2O5S — CID 28687637

IUPAC5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid
SMILESO=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11ClN2O5S/c17-11-3-2-9(6-10(11)15(21)22)18-16(25)19-14(20)8-1-4-12-13(5-8)24-7-23-12/h1-6H,7H2,(H,21,22)(H2,18,19,20,25)
InChIKeyVSCOBMDWSUCGSY-UHFFFAOYSA-N
MW378.79 g/mol
LogP2.89
Rot. Bonds3

About 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid

5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid (PubChem CID 28687637) has the molecular formula C16H11ClN2O5S and a molecular weight of 378.79 g/mol. Its IUPAC name is 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid
PubChem CID28687637
Molecular FormulaC16H11ClN2O5S
Molecular Weight378.79 g/mol
Exact Mass378.01
IUPAC Name5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid
SMILESO=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11ClN2O5S/c17-11-3-2-9(6-10(11)15(21)22)18-16(25)19-14(20)8-1-4-12-13(5-8)24-7-23-12/h1-6H,7H2,(H,21,22)(H2,18,19,20,25)
InChIKeyVSCOBMDWSUCGSY-UHFFFAOYSA-N
XLogP2.89
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid?
The IUPAC name of 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid (CID 28687637) is 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid.
What is the SMILES notation for 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid?
The canonical SMILES for 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid is O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid?
The InChIKey is VSCOBMDWSUCGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O5S/c17-11-3-2-9(6-10(11)15(21)22)18-16(25)19-14(20)8-1-4-12-13(5-8)24-7-23-12/h1-6H,7H2,(H,21,22)(H2,18,19,20,25).
What are the key properties of 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid?
5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid has a molecular weight of 378.79 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-2-chlorobenzoic acid is sourced from PubChem (CID 28687637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).