(2Z)-3-ethyl-2-[(2E,4E,6E)-8-(2-propylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-1,3-benzothiazole

C27H29NS2 — CID 89229742

IUPAC(2Z)-3-ethyl-2-[(2E,4E,6E)-8-(2-propylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-1,3-benzothiazole
SMILESC=C(/C=C/C=C/C=C/C=C1\Sc2ccccc2N1CC)Sc1ccccc1CCC
InChIInChI=1S/C27H29NS2/c1-4-15-23-17-11-13-19-25(23)29-22(3)16-9-7-6-8-10-21-27-28(5-2)24-18-12-14-20-26(24)30-27/h6-14,16-21H,3-5,15H2,1-2H3/b7-6+,10-8+,16-9+,27-21-
InChIKeyDQYPWNLHJVUXMR-PTXIOEQLSA-N
MW431.67 g/mol
LogP8.39
Rot. Bonds9

About (2Z)-3-ethyl-2-[(2E,4E,6E)-8-(2-propylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-1,3-benzothiazole

(2Z)-3-ethyl-2-[(2E,4E,6E)-8-(2-propylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-1,3-benzothiazole (PubChem CID 89229742) has the molecular formula C27H29NS2 and a molecular weight of 431.67 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(2E,4E,6E)-8-(2-propylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(2E,4E,6E)-8-(2-propylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-1,3-benzothiazole
PubChem CID89229742
Molecular FormulaC27H29NS2
Molecular Weight431.67 g/mol
Exact Mass431.17
IUPAC Name(2Z)-3-ethyl-2-[(2E,4E,6E)-8-(2-propylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-1,3-benzothiazole
SMILESC=C(/C=C/C=C/C=C/C=C1\Sc2ccccc2N1CC)Sc1ccccc1CCC
InChIInChI=1S/C27H29NS2/c1-4-15-23-17-11-13-19-25(23)29-22(3)16-9-7-6-8-10-21-27-28(5-2)24-18-12-14-20-26(24)30-27/h6-14,16-21H,3-5,15H2,1-2H3/b7-6+,10-8+,16-9+,27-21-
InChIKeyDQYPWNLHJVUXMR-PTXIOEQLSA-N
XLogP8.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.67
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(2E,4E,6E)-8-(2-propylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-1,3-benzothiazole?
The IUPAC name of (2Z)-3-ethyl-2-[(2E,4E,6E)-8-(2-propylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-1,3-benzothiazole (CID 89229742) is (2Z)-3-ethyl-2-[(2E,4E,6E)-8-(2-propylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-1,3-benzothiazole.
What is the SMILES notation for (2Z)-3-ethyl-2-[(2E,4E,6E)-8-(2-propylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-1,3-benzothiazole?
The canonical SMILES for (2Z)-3-ethyl-2-[(2E,4E,6E)-8-(2-propylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-1,3-benzothiazole is C=C(/C=C/C=C/C=C/C=C1\Sc2ccccc2N1CC)Sc1ccccc1CCC.
What is the InChIKey of (2Z)-3-ethyl-2-[(2E,4E,6E)-8-(2-propylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-1,3-benzothiazole?
The InChIKey is DQYPWNLHJVUXMR-PTXIOEQLSA-N. The full InChI is InChI=1S/C27H29NS2/c1-4-15-23-17-11-13-19-25(23)29-22(3)16-9-7-6-8-10-21-27-28(5-2)24-18-12-14-20-26(24)30-27/h6-14,16-21H,3-5,15H2,1-2H3/b7-6+,10-8+,16-9+,27-21-.
What are the key properties of (2Z)-3-ethyl-2-[(2E,4E,6E)-8-(2-propylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-1,3-benzothiazole?
(2Z)-3-ethyl-2-[(2E,4E,6E)-8-(2-propylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-1,3-benzothiazole has a molecular weight of 431.67 g/mol, XLogP of 8.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(2E,4E,6E)-8-(2-propylphenyl)sulfanylnona-2,4,6,8-tetraenylidene]-1,3-benzothiazole is sourced from PubChem (CID 89229742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).