5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-2-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid

C18H12Cl2N2O4S2 — CID 58122311

IUPAC5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-2-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid
SMILESCC(=NNC(=O)c1ccc(C(=O)O)s1)c1cc(O)c(-c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C18H12Cl2N2O4S2/c1-8(21-22-17(24)13-4-5-14(27-13)18(25)26)15-7-12(23)16(28-15)9-2-3-10(19)11(20)6-9/h2-7,23H,1H3,(H,22,24)(H,25,26)
InChIKeyZFUMTFBUKQYEDC-UHFFFAOYSA-N
MW455.34 g/mol
LogP5.34
Rot. Bonds5

About 5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-2-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid

5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-2-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 58122311) has the molecular formula C18H12Cl2N2O4S2 and a molecular weight of 455.34 g/mol. Its IUPAC name is 5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-2-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-2-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid
PubChem CID58122311
Molecular FormulaC18H12Cl2N2O4S2
Molecular Weight455.34 g/mol
Exact Mass453.96
IUPAC Name5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-2-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid
SMILESCC(=NNC(=O)c1ccc(C(=O)O)s1)c1cc(O)c(-c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C18H12Cl2N2O4S2/c1-8(21-22-17(24)13-4-5-14(27-13)18(25)26)15-7-12(23)16(28-15)9-2-3-10(19)11(20)6-9/h2-7,23H,1H3,(H,22,24)(H,25,26)
InChIKeyZFUMTFBUKQYEDC-UHFFFAOYSA-N
XLogP5.34
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide
CID 59539351
3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid
CID 76597778
2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
CID 89385246
CID 159039825
CID 159039825
5-(3,4-dichlorophenyl)-4-methylthiophene-2-carboxylic acid
CID 78943773
N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide
CID 76597814
2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(3-pyridin-4-ylpropyl)thiophene-2,5-dicarboxamide
CID 73225133
2-N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[(1,5-dimethylpyrazol-3-yl)methyl]thiophene-2,5-dicarboxamide
CID 73225214
5-[(Z)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid
CID 6309805
5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid
CID 59693162
N-(4-amino-2-oxobut-3-enyl)-5-[1-[(2E)-2-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylidene]hydrazinyl]-2-methylprop-1-enyl]thiophene-2-carboxamide
CID 173499633
5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carboxylic acid
CID 67087119

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-2-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-2-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid (CID 58122311) is 5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-2-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-2-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-2-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid is CC(=NNC(=O)c1ccc(C(=O)O)s1)c1cc(O)c(-c2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of 5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-2-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is ZFUMTFBUKQYEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O4S2/c1-8(21-22-17(24)13-4-5-14(27-13)18(25)26)15-7-12(23)16(28-15)9-2-3-10(19)11(20)6-9/h2-7,23H,1H3,(H,22,24)(H,25,26).
What are the key properties of 5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-2-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid?
5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-2-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 455.34 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-2-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58122311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).