2-chloro-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid

C15H14ClN3O3S — CID 6875399

IUPAC2-chloro-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
SMILESCCNC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIInChI=1S/C15H14ClN3O3S/c1-2-17-15(23)19-18-8-10-4-6-13(22-10)9-3-5-11(14(20)21)12(16)7-9/h3-8H,2H2,1H3,(H,20,21)(H2,17,19,23)/b18-8+
InChIKeyXPACBFAEZIPDRT-QGMBQPNBSA-N
MW351.82 g/mol
LogP3.12
Rot. Bonds5

About 2-chloro-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid

2-chloro-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 6875399) has the molecular formula C15H14ClN3O3S and a molecular weight of 351.82 g/mol. Its IUPAC name is 2-chloro-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
PubChem CID6875399
Molecular FormulaC15H14ClN3O3S
Molecular Weight351.82 g/mol
Exact Mass351.04
IUPAC Name2-chloro-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
SMILESCCNC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIInChI=1S/C15H14ClN3O3S/c1-2-17-15(23)19-18-8-10-4-6-13(22-10)9-3-5-11(14(20)21)12(16)7-9/h3-8H,2H2,1H3,(H,20,21)(H2,17,19,23)/b18-8+
InChIKeyXPACBFAEZIPDRT-QGMBQPNBSA-N
XLogP3.12
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 53.12
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-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid (CID 6875399) is 2-chloro-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid is CCNC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1.
What is the InChIKey of 2-chloro-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is XPACBFAEZIPDRT-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H14ClN3O3S/c1-2-17-15(23)19-18-8-10-4-6-13(22-10)9-3-5-11(14(20)21)12(16)7-9/h3-8H,2H2,1H3,(H,20,21)(H2,17,19,23)/b18-8+.
What are the key properties of 2-chloro-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
2-chloro-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 351.82 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6875399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).