(Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine

C23H28N2S — CID 143388060

IUPAC(Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine
SMILESC=C/C(=C\C=C(/C)c1nc2ccccc2s1)NC/C(=C/C)C/C=C\CC
InChIInChI=1S/C23H28N2S/c1-5-8-9-12-19(6-2)17-24-20(7-3)16-15-18(4)23-25-21-13-10-11-14-22(21)26-23/h6-11,13-16,24H,3,5,12,17H2,1-2,4H3/b9-8-,18-15+,19-6+,20-16+
InChIKeySEFNEEVPHZOLDK-MUVVONTKSA-N
MW364.56 g/mol
LogP6.66
Rot. Bonds9

About (Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine

(Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine (PubChem CID 143388060) has the molecular formula C23H28N2S and a molecular weight of 364.56 g/mol. Its IUPAC name is (Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine.

Molecular Properties

Compound Name(Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine
PubChem CID143388060
Molecular FormulaC23H28N2S
Molecular Weight364.56 g/mol
Exact Mass364.20
IUPAC Name(Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine
SMILESC=C/C(=C\C=C(/C)c1nc2ccccc2s1)NC/C(=C/C)C/C=C\CC
InChIInChI=1S/C23H28N2S/c1-5-8-9-12-19(6-2)17-24-20(7-3)16-15-18(4)23-25-21-13-10-11-14-22(21)26-23/h6-11,13-16,24H,3,5,12,17H2,1-2,4H3/b9-8-,18-15+,19-6+,20-16+
InChIKeySEFNEEVPHZOLDK-MUVVONTKSA-N
XLogP6.66
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.56
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine with MolForge

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Related Compounds

2-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-benzothiazole
CID 89265111
2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945
2-(7,7-dimethyl-5-methylideneocta-1,3-dien-3-yl)-1,3-benzothiazole
CID 90727393
1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
CID 143934756
N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide
CID 3705544
N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide
CID 886259
N-(1-hydroxybutan-2-yl)-1,3-benzothiazole-2-carboxamide
CID 110488503
N-tert-butyl-1,3-benzothiazole-2-carbothioamide
CID 141332558
N-[4-(1,3-benzothiazole-2-carbonyl)phenyl]acetamide
CID 22887490
(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
CID 10331599
1,3-benzothiazole-2-carbonyl(propyl)carbamic acid
CID 71072086
N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide
CID 47412721

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine?
The IUPAC name of (Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine (CID 143388060) is (Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine.
What is the SMILES notation for (Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine?
The canonical SMILES for (Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine is C=C/C(=C\C=C(/C)c1nc2ccccc2s1)NC/C(=C/C)C/C=C\CC.
What is the InChIKey of (Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine?
The InChIKey is SEFNEEVPHZOLDK-MUVVONTKSA-N. The full InChI is InChI=1S/C23H28N2S/c1-5-8-9-12-19(6-2)17-24-20(7-3)16-15-18(4)23-25-21-13-10-11-14-22(21)26-23/h6-11,13-16,24H,3,5,12,17H2,1-2,4H3/b9-8-,18-15+,19-6+,20-16+.
What are the key properties of (Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine?
(Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine has a molecular weight of 364.56 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-N-[(3E,5E)-6-(1,3-benzothiazol-2-yl)hepta-1,3,5-trien-3-yl]-2-ethylidenehept-4-en-1-amine is sourced from PubChem (CID 143388060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).