N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide

C20H20N2OS — CID 41016385

IUPACN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H20N2OS/c1-5-10-22-17-11-14(3)15(4)12-18(17)24-20(22)21-19(23)16-8-6-13(2)7-9-16/h5-9,11-12H,1,10H2,2-4H3/b21-20-
InChIKeyIKTDHZRTHZUWMY-MRCUWXFGSA-N
MW336.46 g/mol
LogP4.56
Rot. Bonds3

About N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide

N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide (PubChem CID 41016385) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
PubChem CID41016385
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC NameN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H20N2OS/c1-5-10-22-17-11-14(3)15(4)12-18(17)24-20(22)21-19(23)16-8-6-13(2)7-9-16/h5-9,11-12H,1,10H2,2-4H3/b21-20-
InChIKeyIKTDHZRTHZUWMY-MRCUWXFGSA-N
XLogP4.56
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.56
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-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 40697761
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 41016387
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethylsulfonylbenzamide
CID 41016463
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43980130
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 41016403
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 41016439
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 41018310
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43980442
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 41016413
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 5054088
methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 43942597
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide?
The IUPAC name of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide (CID 41016385) is N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide.
What is the SMILES notation for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide?
The canonical SMILES for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide is C=CCn1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide?
The InChIKey is IKTDHZRTHZUWMY-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-5-10-22-17-11-14(3)15(4)12-18(17)24-20(22)21-19(23)16-8-6-13(2)7-9-16/h5-9,11-12H,1,10H2,2-4H3/b21-20-.
What are the key properties of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide?
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide has a molecular weight of 336.46 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide is sourced from PubChem (CID 41016385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).