2-chloro-5-(furan-2-carbonylcarbamothioylamino)benzoic acid

C13H9ClN2O4S — CID 803360

IUPAC2-chloro-5-(furan-2-carbonylcarbamothioylamino)benzoic acid
SMILESO=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccco1
InChIInChI=1S/C13H9ClN2O4S/c14-9-4-3-7(6-8(9)12(18)19)15-13(21)16-11(17)10-2-1-5-20-10/h1-6H,(H,18,19)(H2,15,16,17,21)
InChIKeyVCCBPLBFUKSJOL-UHFFFAOYSA-N
MW324.75 g/mol
LogP2.76
Rot. Bonds3

About 2-chloro-5-(furan-2-carbonylcarbamothioylamino)benzoic acid

2-chloro-5-(furan-2-carbonylcarbamothioylamino)benzoic acid (PubChem CID 803360) has the molecular formula C13H9ClN2O4S and a molecular weight of 324.75 g/mol. Its IUPAC name is 2-chloro-5-(furan-2-carbonylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(furan-2-carbonylcarbamothioylamino)benzoic acid
PubChem CID803360
Molecular FormulaC13H9ClN2O4S
Molecular Weight324.75 g/mol
Exact Mass324.00
IUPAC Name2-chloro-5-(furan-2-carbonylcarbamothioylamino)benzoic acid
SMILESO=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccco1
InChIInChI=1S/C13H9ClN2O4S/c14-9-4-3-7(6-8(9)12(18)19)15-13(21)16-11(17)10-2-1-5-20-10/h1-6H,(H,18,19)(H2,15,16,17,21)
InChIKeyVCCBPLBFUKSJOL-UHFFFAOYSA-N
XLogP2.76
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-chloro-5-(furan-2-carbonylcarbamothioylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(furan-2-carbonylcarbamothioylamino)benzoic acid (CID 803360) is 2-chloro-5-(furan-2-carbonylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(furan-2-carbonylcarbamothioylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(furan-2-carbonylcarbamothioylamino)benzoic acid is O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccco1.
What is the InChIKey of 2-chloro-5-(furan-2-carbonylcarbamothioylamino)benzoic acid?
The InChIKey is VCCBPLBFUKSJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4S/c14-9-4-3-7(6-8(9)12(18)19)15-13(21)16-11(17)10-2-1-5-20-10/h1-6H,(H,18,19)(H2,15,16,17,21).
What are the key properties of 2-chloro-5-(furan-2-carbonylcarbamothioylamino)benzoic acid?
2-chloro-5-(furan-2-carbonylcarbamothioylamino)benzoic acid has a molecular weight of 324.75 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(furan-2-carbonylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 803360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).