2-chloro-5-[5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid

C19H14ClN3O3S — CID 5348070

IUPAC2-chloro-5-[5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)ccc1Cl
InChIInChI=1S/C19H14ClN3O3S/c20-16-8-6-12(10-15(16)18(24)25)17-9-7-14(26-17)11-21-23-19(27)22-13-4-2-1-3-5-13/h1-11H,(H,24,25)(H2,22,23,27)/b21-11+
InChIKeyHPANKOAMAZQKDA-SRZZPIQSSA-N
MW399.86 g/mol
LogP4.62
Rot. Bonds5

About 2-chloro-5-[5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 5348070) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is 2-chloro-5-[5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
PubChem CID5348070
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC Name2-chloro-5-[5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)ccc1Cl
InChIInChI=1S/C19H14ClN3O3S/c20-16-8-6-12(10-15(16)18(24)25)17-9-7-14(26-17)11-21-23-19(27)22-13-4-2-1-3-5-13/h1-11H,(H,24,25)(H2,22,23,27)/b21-11+
InChIKeyHPANKOAMAZQKDA-SRZZPIQSSA-N
XLogP4.62
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid (CID 5348070) is 2-chloro-5-[5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid is O=C(O)c1cc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is HPANKOAMAZQKDA-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c20-16-8-6-12(10-15(16)18(24)25)17-9-7-14(26-17)11-21-23-19(27)22-13-4-2-1-3-5-13/h1-11H,(H,24,25)(H2,22,23,27)/b21-11+.
What are the key properties of 2-chloro-5-[5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 399.86 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 5348070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).