2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid

C19H20Cl2N4O3S2 — CID 11504052

IUPAC2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid
SMILESC/C(=N\NC(=S)N1CCN(CC(=O)O)CC1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C19H20Cl2N4O3S2/c1-11(22-23-19(29)25-6-4-24(5-7-25)9-16(26)27)13-10-30-18(17(13)28)12-2-3-14(20)15(21)8-12/h2-3,8,10,28H,4-7,9H2,1H3,(H,23,29)(H,26,27)/b22-11+
InChIKeyKYNVGWCQNSGRAP-SSDVNMTOSA-N
MW487.43 g/mol
LogP3.73
Rot. Bonds5

About 2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid

2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid (PubChem CID 11504052) has the molecular formula C19H20Cl2N4O3S2 and a molecular weight of 487.43 g/mol. Its IUPAC name is 2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid
PubChem CID11504052
Molecular FormulaC19H20Cl2N4O3S2
Molecular Weight487.43 g/mol
Exact Mass486.04
IUPAC Name2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid
SMILESC/C(=N\NC(=S)N1CCN(CC(=O)O)CC1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C19H20Cl2N4O3S2/c1-11(22-23-19(29)25-6-4-24(5-7-25)9-16(26)27)13-10-30-18(17(13)28)12-2-3-14(20)15(21)8-12/h2-3,8,10,28H,4-7,9H2,1H3,(H,23,29)(H,26,27)/b22-11+
InChIKeyKYNVGWCQNSGRAP-SSDVNMTOSA-N
XLogP3.73
TPSA88.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 53.73
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid (CID 11504052) is 2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid is C/C(=N\NC(=S)N1CCN(CC(=O)O)CC1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid?
The InChIKey is KYNVGWCQNSGRAP-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H20Cl2N4O3S2/c1-11(22-23-19(29)25-6-4-24(5-7-25)9-16(26)27)13-10-30-18(17(13)28)12-2-3-14(20)15(21)8-12/h2-3,8,10,28H,4-7,9H2,1H3,(H,23,29)(H,26,27)/b22-11+.
What are the key properties of 2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid?
2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid has a molecular weight of 487.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 11504052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).