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

C18H12Cl2N2O4S2 — CID 67087119

IUPAC5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carboxylic acid
SMILESCC=NN(C(=O)c1ccc(C(=O)O)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C18H12Cl2N2O4S2/c1-2-21-22(17(24)13-5-6-14(28-13)18(25)26)12-8-27-16(15(12)23)9-3-4-10(19)11(20)7-9/h2-8,23H,1H3,(H,25,26)
InChIKeyAECMOAINPGGOGH-UHFFFAOYSA-N
MW455.34 g/mol
LogP5.84
Rot. Bonds5

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

5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carboxylic acid (PubChem CID 67087119) has the molecular formula C18H12Cl2N2O4S2 and a molecular weight of 455.34 g/mol. Its IUPAC name is 5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carboxylic acid
PubChem CID67087119
Molecular FormulaC18H12Cl2N2O4S2
Molecular Weight455.34 g/mol
Exact Mass453.96
IUPAC Name5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carboxylic acid
SMILESCC=NN(C(=O)c1ccc(C(=O)O)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C18H12Cl2N2O4S2/c1-2-21-22(17(24)13-5-6-14(28-13)18(25)26)12-8-27-16(15(12)23)9-3-4-10(19)11(20)7-9/h2-8,23H,1H3,(H,25,26)
InChIKeyAECMOAINPGGOGH-UHFFFAOYSA-N
XLogP5.84
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 55.84
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carboxylic acid (CID 67087119) is 5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carboxylic acid is CC=NN(C(=O)c1ccc(C(=O)O)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is AECMOAINPGGOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O4S2/c1-2-21-22(17(24)13-5-6-14(28-13)18(25)26)12-8-27-16(15(12)23)9-3-4-10(19)11(20)7-9/h2-8,23H,1H3,(H,25,26).
What are the key properties of 5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carboxylic acid?
5-[[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 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]-(ethylideneamino)carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67087119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).