2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C20H18N2OS — CID 40886274

IUPAC2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cc(C)ccc2C)sc2cccc(C)c21
InChIInChI=1S/C20H18N2OS/c1-5-11-22-18-15(4)7-6-8-17(18)24-20(22)21-19(23)16-12-13(2)9-10-14(16)3/h1,6-10,12H,11H2,2-4H3/b21-20-
InChIKeyXSBKQLSXZZDDTL-MRCUWXFGSA-N
MW334.44 g/mol
LogP4.00
Rot. Bonds2

About 2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40886274) has the molecular formula C20H18N2OS and a molecular weight of 334.44 g/mol. Its IUPAC name is 2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID40886274
Molecular FormulaC20H18N2OS
Molecular Weight334.44 g/mol
Exact Mass334.11
IUPAC Name2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cc(C)ccc2C)sc2cccc(C)c21
InChIInChI=1S/C20H18N2OS/c1-5-11-22-18-15(4)7-6-8-17(18)24-20(22)21-19(23)16-12-13(2)9-10-14(16)3/h1,6-10,12H,11H2,2-4H3/b21-20-
InChIKeyXSBKQLSXZZDDTL-MRCUWXFGSA-N
XLogP4.00
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(2,5-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204487
3-chloro-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885726
3-methoxy-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151285
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,5-dimethylbenzamide
CID 4128205
2,5-dichloro-N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946182
N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 43946319
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 2151261
2,5-dichloro-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946181
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538
N-[3-(cyclopropylmethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 59865736
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 5046210
2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40886135

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40886274) is 2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cc(C)ccc2C)sc2cccc(C)c21.
What is the InChIKey of 2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is XSBKQLSXZZDDTL-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H18N2OS/c1-5-11-22-18-15(4)7-6-8-17(18)24-20(22)21-19(23)16-12-13(2)9-10-14(16)3/h1,6-10,12H,11H2,2-4H3/b21-20-.
What are the key properties of 2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 334.44 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40886274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).