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

C17H17Cl2N3O3S2 — CID 11532406

IUPACmethyl 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoate
SMILESCOC(=O)CCNC(=S)N/N=C(\C)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C17H17Cl2N3O3S2/c1-9(21-22-17(26)20-6-5-14(23)25-2)11-8-27-16(15(11)24)10-3-4-12(18)13(19)7-10/h3-4,7-8,24H,5-6H2,1-2H3,(H2,20,22,26)/b21-9+
InChIKeyPJJILKCJRMZGMA-ZVBGSRNCSA-N
MW446.38 g/mol
LogP4.18
Rot. Bonds6

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

methyl 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoate (PubChem CID 11532406) has the molecular formula C17H17Cl2N3O3S2 and a molecular weight of 446.38 g/mol. Its IUPAC name is methyl 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoate
PubChem CID11532406
Molecular FormulaC17H17Cl2N3O3S2
Molecular Weight446.38 g/mol
Exact Mass445.01
IUPAC Namemethyl 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoate
SMILESCOC(=O)CCNC(=S)N/N=C(\C)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C17H17Cl2N3O3S2/c1-9(21-22-17(26)20-6-5-14(23)25-2)11-8-27-16(15(11)24)10-3-4-12(18)13(19)7-10/h3-4,7-8,24H,5-6H2,1-2H3,(H2,20,22,26)/b21-9+
InChIKeyPJJILKCJRMZGMA-ZVBGSRNCSA-N
XLogP4.18
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.18
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 methyl 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoate?
The IUPAC name of methyl 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoate (CID 11532406) is methyl 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoate.
What is the SMILES notation for methyl 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoate?
The canonical SMILES for methyl 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoate is COC(=O)CCNC(=S)N/N=C(\C)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of methyl 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoate?
The InChIKey is PJJILKCJRMZGMA-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H17Cl2N3O3S2/c1-9(21-22-17(26)20-6-5-14(23)25-2)11-8-27-16(15(11)24)10-3-4-12(18)13(19)7-10/h3-4,7-8,24H,5-6H2,1-2H3,(H2,20,22,26)/b21-9+.
What are the key properties of methyl 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoate?
methyl 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoate has a molecular weight of 446.38 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoate is sourced from PubChem (CID 11532406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).