N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide

C21H22N2OS — CID 43944695

IUPACN-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2cc(C)ccc2C)sc2c(C)cc(C)cc21
InChIInChI=1S/C21H22N2OS/c1-6-9-23-18-12-14(3)10-16(5)19(18)25-21(23)22-20(24)17-11-13(2)7-8-15(17)4/h6-8,10-12H,1,9H2,2-5H3/b22-21-
InChIKeyRQFAZJFVUXBWLD-DQRAZIAOSA-N
MW350.49 g/mol
LogP4.86
Rot. Bonds3

About N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide

N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide (PubChem CID 43944695) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide
PubChem CID43944695
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC NameN-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2cc(C)ccc2C)sc2c(C)cc(C)cc21
InChIInChI=1S/C21H22N2OS/c1-6-9-23-18-12-14(3)10-16(5)19(18)25-21(23)22-20(24)17-11-13(2)7-8-15(17)4/h6-8,10-12H,1,9H2,2-5H3/b22-21-
InChIKeyRQFAZJFVUXBWLD-DQRAZIAOSA-N
XLogP4.86
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16848931
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dimethoxybenzamide
CID 40694396
3-chloro-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 43943998
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
CID 41019387
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43943834
2,4-dimethyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885536
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43943200
2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 40694648
4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944562
4-benzylsulfanyl-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055342
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 41016385
N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 41136849

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide?
The IUPAC name of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide (CID 43944695) is N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide.
What is the SMILES notation for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide?
The canonical SMILES for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide is C=CCn1/c(=N/C(=O)c2cc(C)ccc2C)sc2c(C)cc(C)cc21.
What is the InChIKey of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide?
The InChIKey is RQFAZJFVUXBWLD-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-6-9-23-18-12-14(3)10-16(5)19(18)25-21(23)22-20(24)17-11-13(2)7-8-15(17)4/h6-8,10-12H,1,9H2,2-5H3/b22-21-.
What are the key properties of N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide?
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide has a molecular weight of 350.49 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide is sourced from PubChem (CID 43944695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).