2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate

C14H12N2O3S2 — CID 60582978

IUPAC2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C\c1csc(-c2ccsc2)n1
InChIInChI=1S/C14H12N2O3S2/c1-18-3-4-19-14(17)11(7-15)6-12-9-21-13(16-12)10-2-5-20-8-10/h2,5-6,8-9H,3-4H2,1H3/b11-6-
InChIKeyPNLFXTOQWQZDMV-WDZFZDKYSA-N
MW320.40 g/mol
LogP2.97
Rot. Bonds6

About 2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate

2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate (PubChem CID 60582978) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate
PubChem CID60582978
Molecular FormulaC14H12N2O3S2
Molecular Weight320.40 g/mol
Exact Mass320.03
IUPAC Name2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C\c1csc(-c2ccsc2)n1
InChIInChI=1S/C14H12N2O3S2/c1-18-3-4-19-14(17)11(7-15)6-12-9-21-13(16-12)10-2-5-20-8-10/h2,5-6,8-9H,3-4H2,1H3/b11-6-
InChIKeyPNLFXTOQWQZDMV-WDZFZDKYSA-N
XLogP2.97
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(3-methoxypropyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 75268719
(Z)-2-cyano-N-(3-methoxypropyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 47495576
ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 51111224
2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]propanedinitrile
CID 47393622
2-methoxyethyl (E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
CID 46663311
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 47495232
2-methoxyethyl (E)-3-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
CID 18290451
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile
CID 18274205
2-methoxyethyl (Z)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688487
N-(3-hydroxy-4-methoxybutyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 103877534
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 115902353
2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate
CID 52643206

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate?
The IUPAC name of 2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate (CID 60582978) is 2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate?
The canonical SMILES for 2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate is COCCOC(=O)/C(C#N)=C\c1csc(-c2ccsc2)n1.
What is the InChIKey of 2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate?
The InChIKey is PNLFXTOQWQZDMV-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H12N2O3S2/c1-18-3-4-19-14(17)11(7-15)6-12-9-21-13(16-12)10-2-5-20-8-10/h2,5-6,8-9H,3-4H2,1H3/b11-6-.
What are the key properties of 2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate?
2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate has a molecular weight of 320.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (Z)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enoate is sourced from PubChem (CID 60582978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).