4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C23H26N2O3S — CID 3645274

IUPAC4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(OCCCC)cc2)sc2cc(OCC)ccc21
InChIInChI=1S/C23H26N2O3S/c1-4-7-15-28-18-10-8-17(9-11-18)22(26)24-23-25(14-5-2)20-13-12-19(27-6-3)16-21(20)29-23/h5,8-13,16H,2,4,6-7,14-15H2,1,3H3/b24-23-
InChIKeySKTGSGVKMXRTEF-VHXPQNKSSA-N
MW410.54 g/mol
LogP5.21
Rot. Bonds9

About 4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3645274) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3645274
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(OCCCC)cc2)sc2cc(OCC)ccc21
InChIInChI=1S/C23H26N2O3S/c1-4-7-15-28-18-10-8-17(9-11-18)22(26)24-23-25(14-5-2)20-13-12-19(27-6-3)16-21(20)29-23/h5,8-13,16H,2,4,6-7,14-15H2,1,3H3/b24-23-
InChIKeySKTGSGVKMXRTEF-VHXPQNKSSA-N
XLogP5.21
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 3351669
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethoxybenzamide
CID 4613615
4-ethoxy-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4123905
4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5091418
4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 5189278
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 5081588
4-ethoxy-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3598474
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
CID 7523800
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 5049714
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5049721
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3380936
4-tert-butyl-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5206212

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3645274) is 4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(OCCCC)cc2)sc2cc(OCC)ccc21.
What is the InChIKey of 4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is SKTGSGVKMXRTEF-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-4-7-15-28-18-10-8-17(9-11-18)22(26)24-23-25(14-5-2)20-13-12-19(27-6-3)16-21(20)29-23/h5,8-13,16H,2,4,6-7,14-15H2,1,3H3/b24-23-.
What are the key properties of 4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 410.54 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3645274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).