N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide

C15H16N2O2S — CID 7161781

IUPACN-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC#CCn1/c(=N/C(=O)CCC)sc2cccc(OC)c21
InChIInChI=1S/C15H16N2O2S/c1-4-7-13(18)16-15-17(10-5-2)14-11(19-3)8-6-9-12(14)20-15/h2,6,8-9H,4,7,10H2,1,3H3/b16-15-
InChIKeyJGEZWXPTZNCXCA-NXVVXOECSA-N
MW288.37 g/mol
LogP2.57
Rot. Bonds4

About N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide

N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 7161781) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound NameN-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID7161781
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC NameN-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC#CCn1/c(=N/C(=O)CCC)sc2cccc(OC)c21
InChIInChI=1S/C15H16N2O2S/c1-4-7-13(18)16-15-17(10-5-2)14-11(19-3)8-6-9-12(14)20-15/h2,6,8-9H,4,7,10H2,1,3H3/b16-15-
InChIKeyJGEZWXPTZNCXCA-NXVVXOECSA-N
XLogP2.57
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide
CID 2151420
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide
CID 2151421
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 2151406
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 2151261
2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40886135
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 40886103
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7152833
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 7152857
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 5096233
4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 18560817
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151391
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324238

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide (CID 7161781) is N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide is C#CCn1/c(=N/C(=O)CCC)sc2cccc(OC)c21.
What is the InChIKey of N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is JGEZWXPTZNCXCA-NXVVXOECSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-4-7-13(18)16-15-17(10-5-2)14-11(19-3)8-6-9-12(14)20-15/h2,6,8-9H,4,7,10H2,1,3H3/b16-15-.
What are the key properties of N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 288.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 7161781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).