4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C24H16Cl2N2OS — CID 43946340

IUPAC4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C24H16Cl2N2OS/c1-2-14-28-22-20(13-12-19(25)21(22)26)30-24(28)27-23(29)18-10-8-17(9-11-18)15-16-6-4-3-5-7-16/h1,3-13H,14-15H2/b27-24-
InChIKeyJTQLEBPNBDRWJX-PNHLSOANSA-N
MW451.38 g/mol
LogP5.97
Rot. Bonds4

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

4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43946340) has the molecular formula C24H16Cl2N2OS and a molecular weight of 451.38 g/mol. Its IUPAC name is 4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43946340
Molecular FormulaC24H16Cl2N2OS
Molecular Weight451.38 g/mol
Exact Mass450.04
IUPAC Name4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C24H16Cl2N2OS/c1-2-14-28-22-20(13-12-19(25)21(22)26)30-24(28)27-23(29)18-10-8-17(9-11-18)15-16-6-4-3-5-7-16/h1,3-13H,14-15H2/b27-24-
InChIKeyJTQLEBPNBDRWJX-PNHLSOANSA-N
XLogP5.97
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 55.97
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-(4-benzylbenzoyl)imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43941709
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43946523
4-benzyl-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4676821
4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946342
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 43946316
2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946180
5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 43946141
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 43946205
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 43946377
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 43946513
methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 2151398
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 43946169

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43946340) is 4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of 4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is JTQLEBPNBDRWJX-PNHLSOANSA-N. The full InChI is InChI=1S/C24H16Cl2N2OS/c1-2-14-28-22-20(13-12-19(25)21(22)26)30-24(28)27-23(29)18-10-8-17(9-11-18)15-16-6-4-3-5-7-16/h1,3-13H,14-15H2/b27-24-.
What are the key properties of 4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 451.38 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43946340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).