ethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate

C20H30N2O3S2 — CID 143277584

IUPACethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
SMILESC=C/C=C(\C=C)C(C)(CC)NC(=O)c1nc(SC)sc1C(=O)OCC.CC
InChIInChI=1S/C18H24N2O3S2.C2H6/c1-7-11-12(8-2)18(5,9-3)20-15(21)13-14(16(22)23-10-4)25-17(19-13)24-6;1-2/h7-8,11H,1-2,9-10H2,3-6H3,(H,20,21);1-2H3/b12-11+;
InChIKeyUCZPJEUIJCCPCG-CALJPSDSSA-N
MW410.61 g/mol
LogP5.26
Rot. Bonds9

About ethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate

ethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate (PubChem CID 143277584) has the molecular formula C20H30N2O3S2 and a molecular weight of 410.61 g/mol. Its IUPAC name is ethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
PubChem CID143277584
Molecular FormulaC20H30N2O3S2
Molecular Weight410.61 g/mol
Exact Mass410.17
IUPAC Nameethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate
SMILESC=C/C=C(\C=C)C(C)(CC)NC(=O)c1nc(SC)sc1C(=O)OCC.CC
InChIInChI=1S/C18H24N2O3S2.C2H6/c1-7-11-12(8-2)18(5,9-3)20-15(21)13-14(16(22)23-10-4)25-17(19-13)24-6;1-2/h7-8,11H,1-2,9-10H2,3-6H3,(H,20,21);1-2H3/b12-11+;
InChIKeyUCZPJEUIJCCPCG-CALJPSDSSA-N
XLogP5.26
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate (CID 143277584) is ethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate is C=C/C=C(\C=C)C(C)(CC)NC(=O)c1nc(SC)sc1C(=O)OCC.CC.
What is the InChIKey of ethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The InChIKey is UCZPJEUIJCCPCG-CALJPSDSSA-N. The full InChI is InChI=1S/C18H24N2O3S2.C2H6/c1-7-11-12(8-2)18(5,9-3)20-15(21)13-14(16(22)23-10-4)25-17(19-13)24-6;1-2/h7-8,11H,1-2,9-10H2,3-6H3,(H,20,21);1-2H3/b12-11+;.
What are the key properties of ethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
ethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate has a molecular weight of 410.61 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-[[(4E)-4-ethenyl-3-methylhepta-4,6-dien-3-yl]carbamoyl]-2-methylsulfanyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 143277584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).