2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate

C15H11ClN3O3S- — CID 135678789

IUPAC2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate
SMILESO=C(O)c1cccc(NC(=S)N/N=C/c2cc(Cl)ccc2[O-])c1
InChIInChI=1S/C15H12ClN3O3S/c16-11-4-5-13(20)10(6-11)8-17-19-15(23)18-12-3-1-2-9(7-12)14(21)22/h1-8,20H,(H,21,22)(H2,18,19,23)/p-1/b17-8+
InChIKeyUSYCRXALBNDUKJ-CAOOACKPSA-M
MW348.79 g/mol
LogP2.43
Rot. Bonds4

About 2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate

2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate (PubChem CID 135678789) has the molecular formula C15H11ClN3O3S- and a molecular weight of 348.79 g/mol. Its IUPAC name is 2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate.

Molecular Properties

Compound Name2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate
PubChem CID135678789
Molecular FormulaC15H11ClN3O3S-
Molecular Weight348.79 g/mol
Exact Mass348.02
IUPAC Name2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate
SMILESO=C(O)c1cccc(NC(=S)N/N=C/c2cc(Cl)ccc2[O-])c1
InChIInChI=1S/C15H12ClN3O3S/c16-11-4-5-13(20)10(6-11)8-17-19-15(23)18-12-3-1-2-9(7-12)14(21)22/h1-8,20H,(H,21,22)(H2,18,19,23)/p-1/b17-8+
InChIKeyUSYCRXALBNDUKJ-CAOOACKPSA-M
XLogP2.43
TPSA96.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.43
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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Related Compounds

3-[[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 136851899
3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 5063629
1-(3-chlorophenyl)-3-[(2,4-dichlorophenyl)methylideneamino]thiourea
CID 3851146
3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid
CID 17381526
3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid
CID 3250779
1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
CID 3813844
3-[(naphthalen-1-ylmethylideneamino)carbamothioylamino]benzoate
CID 5002837
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480
3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate
CID 6927443
4-[[(2-hydroxy-3-methylphenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 136601679
1-[(3-bromophenyl)methylideneamino]-3-(3-chlorophenyl)thiourea
CID 75087413
1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea
CID 75087498

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate?
The IUPAC name of 2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate (CID 135678789) is 2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate.
What is the SMILES notation for 2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate?
The canonical SMILES for 2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate is O=C(O)c1cccc(NC(=S)N/N=C/c2cc(Cl)ccc2[O-])c1.
What is the InChIKey of 2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate?
The InChIKey is USYCRXALBNDUKJ-CAOOACKPSA-M. The full InChI is InChI=1S/C15H12ClN3O3S/c16-11-4-5-13(20)10(6-11)8-17-19-15(23)18-12-3-1-2-9(7-12)14(21)22/h1-8,20H,(H,21,22)(H2,18,19,23)/p-1/b17-8+.
What are the key properties of 2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate?
2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate has a molecular weight of 348.79 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate is sourced from PubChem (CID 135678789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).