1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid

C19H20ClN3O3S2 — CID 11662090

IUPAC1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid
SMILESC/C(=N\NC(=S)N1CCC(C(=O)O)CC1)c1csc(-c2cccc(Cl)c2)c1O
InChIInChI=1S/C19H20ClN3O3S2/c1-11(21-22-19(27)23-7-5-12(6-8-23)18(25)26)15-10-28-17(16(15)24)13-3-2-4-14(20)9-13/h2-4,9-10,12,24H,5-8H2,1H3,(H,22,27)(H,25,26)/b21-11+
InChIKeyHGVVCYHRDVYVCK-SRZZPIQSSA-N
MW437.97 g/mol
LogP4.17
Rot. Bonds4

About 1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid

1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid (PubChem CID 11662090) has the molecular formula C19H20ClN3O3S2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid
PubChem CID11662090
Molecular FormulaC19H20ClN3O3S2
Molecular Weight437.97 g/mol
Exact Mass437.06
IUPAC Name1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid
SMILESC/C(=N\NC(=S)N1CCC(C(=O)O)CC1)c1csc(-c2cccc(Cl)c2)c1O
InChIInChI=1S/C19H20ClN3O3S2/c1-11(21-22-19(27)23-7-5-12(6-8-23)18(25)26)15-10-28-17(16(15)24)13-3-2-4-14(20)9-13/h2-4,9-10,12,24H,5-8H2,1H3,(H,22,27)(H,25,26)/b21-11+
InChIKeyHGVVCYHRDVYVCK-SRZZPIQSSA-N
XLogP4.17
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid (CID 11662090) is 1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid is C/C(=N\NC(=S)N1CCC(C(=O)O)CC1)c1csc(-c2cccc(Cl)c2)c1O.
What is the InChIKey of 1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid?
The InChIKey is HGVVCYHRDVYVCK-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H20ClN3O3S2/c1-11(21-22-19(27)23-7-5-12(6-8-23)18(25)26)15-10-28-17(16(15)24)13-3-2-4-14(20)9-13/h2-4,9-10,12,24H,5-8H2,1H3,(H,22,27)(H,25,26)/b21-11+.
What are the key properties of 1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid?
1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid has a molecular weight of 437.97 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11662090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).