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

C22H24N2O3S — CID 43943813

IUPAC4-butoxy-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(OCCCC)cc2)sc2cccc(OC)c21
InChIInChI=1S/C22H24N2O3S/c1-4-6-15-27-17-12-10-16(11-13-17)21(25)23-22-24(14-5-2)20-18(26-3)8-7-9-19(20)28-22/h5,7-13H,2,4,6,14-15H2,1,3H3/b23-22-
InChIKeyBBVADYJPXKVOAH-FCQUAONHSA-N
MW396.51 g/mol
LogP4.82
Rot. Bonds8

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

4-butoxy-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43943813) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 4-butoxy-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43943813
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name4-butoxy-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(OCCCC)cc2)sc2cccc(OC)c21
InChIInChI=1S/C22H24N2O3S/c1-4-6-15-27-17-12-10-16(11-13-17)21(25)23-22-24(14-5-2)20-18(26-3)8-7-9-19(20)28-22/h5,7-13H,2,4,6,14-15H2,1,3H3/b23-22-
InChIKeyBBVADYJPXKVOAH-FCQUAONHSA-N
XLogP4.82
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.82
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-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 40888297
methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204668
4-[bis(2-methoxyethyl)sulfamoyl]-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 18560809
3-butoxy-N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 41203011
4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3645274
N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151178
2-iodo-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944458
N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-fluorobenzamide
CID 43943697
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 27604137
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 18560808
N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 2151210
N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenoxybenzamide
CID 40888522

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-butoxy-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43943813) is 4-butoxy-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-butoxy-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-butoxy-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(OCCCC)cc2)sc2cccc(OC)c21.
What is the InChIKey of 4-butoxy-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is BBVADYJPXKVOAH-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-4-6-15-27-17-12-10-16(11-13-17)21(25)23-22-24(14-5-2)20-18(26-3)8-7-9-19(20)28-22/h5,7-13H,2,4,6,14-15H2,1,3H3/b23-22-.
What are the key properties of 4-butoxy-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
4-butoxy-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 396.51 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43943813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).