4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C23H24N2OS — CID 43946382

IUPAC4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C23H24N2OS/c1-7-12-25-19-14-15(2)13-16(3)20(19)27-22(25)24-21(26)17-8-10-18(11-9-17)23(4,5)6/h1,8-11,13-14H,12H2,2-6H3/b24-22-
InChIKeyWLAIERQDGWWSMJ-GYHWCHFESA-N
MW376.53 g/mol
LogP4.99
Rot. Bonds2

About 4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43946382) has the molecular formula C23H24N2OS and a molecular weight of 376.53 g/mol. Its IUPAC name is 4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43946382
Molecular FormulaC23H24N2OS
Molecular Weight376.53 g/mol
Exact Mass376.16
IUPAC Name4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C23H24N2OS/c1-7-12-25-19-14-15(2)13-16(3)20(19)27-22(25)24-21(26)17-8-10-18(11-9-17)23(4,5)6/h1,8-11,13-14H,12H2,2-6H3/b24-22-
InChIKeyWLAIERQDGWWSMJ-GYHWCHFESA-N
XLogP4.99
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.99
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

N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 2151338
3-butoxy-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946292
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 2151426
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide
CID 43947578
4-tert-butyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41006699
4-cyano-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136763
4-bromo-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885763
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043360
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849522
4-acetyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40697736
4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41125930
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41125927

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43946382) is 4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2c(C)cc(C)cc21.
What is the InChIKey of 4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is WLAIERQDGWWSMJ-GYHWCHFESA-N. The full InChI is InChI=1S/C23H24N2OS/c1-7-12-25-19-14-15(2)13-16(3)20(19)27-22(25)24-21(26)17-8-10-18(11-9-17)23(4,5)6/h1,8-11,13-14H,12H2,2-6H3/b24-22-.
What are the key properties of 4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 376.53 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43946382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).