ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate

C16H21N3O4S — CID 135475531

IUPACethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
SMILESCCOC(=O)C(/C(N)=N/N=C/c1ccc(SC)cc1)=C(/O)OCC
InChIInChI=1S/C16H21N3O4S/c1-4-22-15(20)13(16(21)23-5-2)14(17)19-18-10-11-6-8-12(24-3)9-7-11/h6-10,20H,4-5H2,1-3H3,(H2,17,19)/b15-13-,18-10+
InChIKeyJKOXNZKSENPIRZ-XPTGQKDYSA-N
MW351.43 g/mol
LogP2.47
Rot. Bonds8

About ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate

ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate (PubChem CID 135475531) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
PubChem CID135475531
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nameethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
SMILESCCOC(=O)C(/C(N)=N/N=C/c1ccc(SC)cc1)=C(/O)OCC
InChIInChI=1S/C16H21N3O4S/c1-4-22-15(20)13(16(21)23-5-2)14(17)19-18-10-11-6-8-12(24-3)9-7-11/h6-10,20H,4-5H2,1-3H3,(H2,17,19)/b15-13-,18-10+
InChIKeyJKOXNZKSENPIRZ-XPTGQKDYSA-N
XLogP2.47
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-[(Z)-N'-[(4-tert-butylphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 135624244
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135475545
ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(5-methylfuran-2-yl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135879882
ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate
CID 135788588
ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate
CID 135517603
ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 135992543
ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 172915198
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 137269648
ethyl 3-ethoxy-3-hydroxy-2-[N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135506284
2-amino-1-[(4-methylsulfanylphenyl)methylideneamino]guanidine
CID 74041348
2-amino-1-[(Z)-(4-methylsulfanylphenyl)methylideneamino]guanidine
CID 23274102
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(Z)-1-pyridin-2-ylethylideneamino]carbamimidoyl]prop-2-enoate
CID 135681168

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate (CID 135475531) is ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate is CCOC(=O)C(/C(N)=N/N=C/c1ccc(SC)cc1)=C(/O)OCC.
What is the InChIKey of ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate?
The InChIKey is JKOXNZKSENPIRZ-XPTGQKDYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-4-22-15(20)13(16(21)23-5-2)14(17)19-18-10-11-6-8-12(24-3)9-7-11/h6-10,20H,4-5H2,1-3H3,(H2,17,19)/b15-13-,18-10+.
What are the key properties of ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate?
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate has a molecular weight of 351.43 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate is sourced from PubChem (CID 135475531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).