N-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide

C27H35N3OS — CID 155364776

IUPACN-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide
SMILESC=C(/C=C\C(C)=C\CC)C/N=C(\N/C=C/CC)c1cc(-c2ncc(C)s2)cc(OC)c1C
InChIInChI=1S/C27H35N3OS/c1-8-10-14-28-26(29-17-20(4)13-12-19(3)11-9-2)24-15-23(16-25(31-7)22(24)6)27-30-18-21(5)32-27/h10-16,18H,4,8-9,17H2,1-3,5-7H3,(H,28,29)/b13-12-,14-10+,19-11+
InChIKeyLVXAHXPYYWZNRL-ULBGHZBJSA-N
MW449.66 g/mol
LogP7.16
Rot. Bonds10

About N-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide

N-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide (PubChem CID 155364776) has the molecular formula C27H35N3OS and a molecular weight of 449.66 g/mol. Its IUPAC name is N-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide
PubChem CID155364776
Molecular FormulaC27H35N3OS
Molecular Weight449.66 g/mol
Exact Mass449.25
IUPAC NameN-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide
SMILESC=C(/C=C\C(C)=C\CC)C/N=C(\N/C=C/CC)c1cc(-c2ncc(C)s2)cc(OC)c1C
InChIInChI=1S/C27H35N3OS/c1-8-10-14-28-26(29-17-20(4)13-12-19(3)11-9-2)24-15-23(16-25(31-7)22(24)6)27-30-18-21(5)32-27/h10-16,18H,4,8-9,17H2,1-3,5-7H3,(H,28,29)/b13-12-,14-10+,19-11+
InChIKeyLVXAHXPYYWZNRL-ULBGHZBJSA-N
XLogP7.16
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide?
The IUPAC name of N-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide (CID 155364776) is N-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide.
What is the SMILES notation for N-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide?
The canonical SMILES for N-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide is C=C(/C=C\C(C)=C\CC)C/N=C(\N/C=C/CC)c1cc(-c2ncc(C)s2)cc(OC)c1C.
What is the InChIKey of N-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide?
The InChIKey is LVXAHXPYYWZNRL-ULBGHZBJSA-N. The full InChI is InChI=1S/C27H35N3OS/c1-8-10-14-28-26(29-17-20(4)13-12-19(3)11-9-2)24-15-23(16-25(31-7)22(24)6)27-30-18-21(5)32-27/h10-16,18H,4,8-9,17H2,1-3,5-7H3,(H,28,29)/b13-12-,14-10+,19-11+.
What are the key properties of N-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide?
N-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide has a molecular weight of 449.66 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-1-enyl]-3-methoxy-2-methyl-N'-[(3Z,5E)-5-methyl-2-methylideneocta-3,5-dienyl]-5-(5-methyl-1,3-thiazol-2-yl)benzenecarboximidamide is sourced from PubChem (CID 155364776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).