3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid

C16H15Cl2N3O3S2 — CID 11568199

IUPAC3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid
SMILESC/C(=N\NC(=S)NCCC(=O)O)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C16H15Cl2N3O3S2/c1-8(20-21-16(25)19-5-4-13(22)23)10-7-26-15(14(10)24)9-2-3-11(17)12(18)6-9/h2-3,6-7,24H,4-5H2,1H3,(H,22,23)(H2,19,21,25)/b20-8+
InChIKeyVCDWGNNONHWWQJ-DNTJNYDQSA-N
MW432.35 g/mol
LogP4.09
Rot. Bonds6

About 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid

3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid (PubChem CID 11568199) has the molecular formula C16H15Cl2N3O3S2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid
PubChem CID11568199
Molecular FormulaC16H15Cl2N3O3S2
Molecular Weight432.35 g/mol
Exact Mass430.99
IUPAC Name3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid
SMILESC/C(=N\NC(=S)NCCC(=O)O)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C16H15Cl2N3O3S2/c1-8(20-21-16(25)19-5-4-13(22)23)10-7-26-15(14(10)24)9-2-3-11(17)12(18)6-9/h2-3,6-7,24H,4-5H2,1H3,(H,22,23)(H2,19,21,25)/b20-8+
InChIKeyVCDWGNNONHWWQJ-DNTJNYDQSA-N
XLogP4.09
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 54.09
H-Bond Donors ≤ 54
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 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid?
The IUPAC name of 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid (CID 11568199) is 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid is C/C(=N\NC(=S)NCCC(=O)O)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid?
The InChIKey is VCDWGNNONHWWQJ-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H15Cl2N3O3S2/c1-8(20-21-16(25)19-5-4-13(22)23)10-7-26-15(14(10)24)9-2-3-11(17)12(18)6-9/h2-3,6-7,24H,4-5H2,1H3,(H,22,23)(H2,19,21,25)/b20-8+.
What are the key properties of 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid?
3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid has a molecular weight of 432.35 g/mol, XLogP of 4.09, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid is sourced from PubChem (CID 11568199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).