5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid

C18H15Cl2N5O3S2 — CID 59693162

IUPAC5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid
SMILESC/C(=N\NC(=S)Nc1ccc(C(=O)O)s1)c1nn(C)c(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C18H15Cl2N5O3S2/c1-8(22-23-18(29)21-13-6-5-12(30-13)17(27)28)14-16(26)15(25(2)24-14)9-3-4-10(19)11(20)7-9/h3-7,26H,1-2H3,(H,27,28)(H2,21,23,29)/b22-8+
InChIKeyJDSGDQKBVAMQOH-GZIVZEMBSA-N
MW484.39 g/mol
LogP4.57
Rot. Bonds5

About 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid

5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid (PubChem CID 59693162) has the molecular formula C18H15Cl2N5O3S2 and a molecular weight of 484.39 g/mol. Its IUPAC name is 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid
PubChem CID59693162
Molecular FormulaC18H15Cl2N5O3S2
Molecular Weight484.39 g/mol
Exact Mass483.00
IUPAC Name5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid
SMILESC/C(=N\NC(=S)Nc1ccc(C(=O)O)s1)c1nn(C)c(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C18H15Cl2N5O3S2/c1-8(22-23-18(29)21-13-6-5-12(30-13)17(27)28)14-16(26)15(25(2)24-14)9-3-4-10(19)11(20)7-9/h3-7,26H,1-2H3,(H,27,28)(H2,21,23,29)/b22-8+
InChIKeyJDSGDQKBVAMQOH-GZIVZEMBSA-N
XLogP4.57
TPSA111.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid (CID 59693162) is 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid is C/C(=N\NC(=S)Nc1ccc(C(=O)O)s1)c1nn(C)c(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid?
The InChIKey is JDSGDQKBVAMQOH-GZIVZEMBSA-N. The full InChI is InChI=1S/C18H15Cl2N5O3S2/c1-8(22-23-18(29)21-13-6-5-12(30-13)17(27)28)14-16(26)15(25(2)24-14)9-3-4-10(19)11(20)7-9/h3-7,26H,1-2H3,(H,27,28)(H2,21,23,29)/b22-8+.
What are the key properties of 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid?
5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid has a molecular weight of 484.39 g/mol, XLogP of 4.57, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 59693162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).