(2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal

C16H22N2O4S — CID 159585585

IUPAC(2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal
SMILESCON=C(C)c1nc(/C=C/C(OC)C(C)/C(=C\C=O)OC)cs1
InChIInChI=1S/C16H22N2O4S/c1-11(15(21-4)8-9-19)14(20-3)7-6-13-10-23-16(17-13)12(2)18-22-5/h6-11,14H,1-5H3/b7-6+,15-8+,18-12?
InChIKeyWCTAJRNJKJRICW-LYJPPSSLSA-N
MW338.43 g/mol
LogP2.91
Rot. Bonds9

About (2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal

(2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal (PubChem CID 159585585) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal.

Molecular Properties

Compound Name(2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal
PubChem CID159585585
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name(2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal
SMILESCON=C(C)c1nc(/C=C/C(OC)C(C)/C(=C\C=O)OC)cs1
InChIInChI=1S/C16H22N2O4S/c1-11(15(21-4)8-9-19)14(20-3)7-6-13-10-23-16(17-13)12(2)18-22-5/h6-11,14H,1-5H3/b7-6+,15-8+,18-12?
InChIKeyWCTAJRNJKJRICW-LYJPPSSLSA-N
XLogP2.91
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal?
The IUPAC name of (2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal (CID 159585585) is (2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal.
What is the SMILES notation for (2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal?
The canonical SMILES for (2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal is CON=C(C)c1nc(/C=C/C(OC)C(C)/C(=C\C=O)OC)cs1.
What is the InChIKey of (2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal?
The InChIKey is WCTAJRNJKJRICW-LYJPPSSLSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-11(15(21-4)8-9-19)14(20-3)7-6-13-10-23-16(17-13)12(2)18-22-5/h6-11,14H,1-5H3/b7-6+,15-8+,18-12?.
What are the key properties of (2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal?
(2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal has a molecular weight of 338.43 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal is sourced from PubChem (CID 159585585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).