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

C18H12Cl2N2O4S2 — CID 11956159

IUPAC5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid
SMILESC/C(=N\NC(=O)c1ccc(C(=O)O)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C18H12Cl2N2O4S2/c1-8(21-22-17(24)13-4-5-14(28-13)18(25)26)10-7-27-16(15(10)23)9-2-3-11(19)12(20)6-9/h2-7,23H,1H3,(H,22,24)(H,25,26)/b21-8+
InChIKeyJYODIYJKYDDIDN-ODCIPOBUSA-N
MW455.34 g/mol
LogP5.34
Rot. Bonds5

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

5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 11956159) has the molecular formula C18H12Cl2N2O4S2 and a molecular weight of 455.34 g/mol. Its IUPAC name is 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid
PubChem CID11956159
Molecular FormulaC18H12Cl2N2O4S2
Molecular Weight455.34 g/mol
Exact Mass453.96
IUPAC Name5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid
SMILESC/C(=N\NC(=O)c1ccc(C(=O)O)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C18H12Cl2N2O4S2/c1-8(21-22-17(24)13-4-5-14(28-13)18(25)26)10-7-27-16(15(10)23)9-2-3-11(19)12(20)6-9/h2-7,23H,1H3,(H,22,24)(H,25,26)/b21-8+
InChIKeyJYODIYJKYDDIDN-ODCIPOBUSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid (CID 11956159) is 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid is C/C(=N\NC(=O)c1ccc(C(=O)O)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is JYODIYJKYDDIDN-ODCIPOBUSA-N. The full InChI is InChI=1S/C18H12Cl2N2O4S2/c1-8(21-22-17(24)13-4-5-14(28-13)18(25)26)10-7-27-16(15(10)23)9-2-3-11(19)12(20)6-9/h2-7,23H,1H3,(H,22,24)(H,25,26)/b21-8+.
What are the key properties of 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid?
5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-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-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 11956159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).