3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C24H28N2O4S — CID 43944497

IUPAC3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2cccc(C)c21
InChIInChI=1S/C24H28N2O4S/c1-6-13-26-21-16(5)11-10-12-20(21)31-24(26)25-23(27)17-14-18(28-7-2)22(30-9-4)19(15-17)29-8-3/h6,10-12,14-15H,1,7-9,13H2,2-5H3/b25-24-
InChIKeyFCXLGMXTCASOHS-IZHYLOQSSA-N
MW440.57 g/mol
LogP5.13
Rot. Bonds9

About 3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43944497) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43944497
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2cccc(C)c21
InChIInChI=1S/C24H28N2O4S/c1-6-13-26-21-16(5)11-10-12-20(21)31-24(26)25-23(27)17-14-18(28-7-2)22(30-9-4)19(15-17)29-8-3/h6,10-12,14-15H,1,7-9,13H2,2-5H3/b25-24-
InChIKeyFCXLGMXTCASOHS-IZHYLOQSSA-N
XLogP5.13
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43944497) is 3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2cccc(C)c21.
What is the InChIKey of 3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is FCXLGMXTCASOHS-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-6-13-26-21-16(5)11-10-12-20(21)31-24(26)25-23(27)17-14-18(28-7-2)22(30-9-4)19(15-17)29-8-3/h6,10-12,14-15H,1,7-9,13H2,2-5H3/b25-24-.
What are the key properties of 3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 440.57 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43944497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).