N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide

C20H18N2OS2 — CID 40951945

IUPACN-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(SC)c2)sc2cc(CC)ccc21
InChIInChI=1S/C20H18N2OS2/c1-4-11-22-17-10-9-14(5-2)12-18(17)25-20(22)21-19(23)15-7-6-8-16(13-15)24-3/h1,6-10,12-13H,5,11H2,2-3H3/b21-20-
InChIKeyIBDLHTDKCPFXCA-MRCUWXFGSA-N
MW366.51 g/mol
LogP4.36
Rot. Bonds4

About N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide

N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide (PubChem CID 40951945) has the molecular formula C20H18N2OS2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
PubChem CID40951945
Molecular FormulaC20H18N2OS2
Molecular Weight366.51 g/mol
Exact Mass366.09
IUPAC NameN-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2cccc(SC)c2)sc2cc(CC)ccc21
InChIInChI=1S/C20H18N2OS2/c1-4-11-22-17-10-9-14(5-2)12-18(17)25-20(22)21-19(23)15-7-6-8-16(13-15)24-3/h1,6-10,12-13H,5,11H2,2-3H3/b21-20-
InChIKeyIBDLHTDKCPFXCA-MRCUWXFGSA-N
XLogP4.36
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996450
3-methylsulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694972
3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40694980
3-methylsulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16852020
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508445
3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5093286
5-bromo-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 43945517
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538
N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
CID 40952183
methyl 2-[6-butyl-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43980878
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 40997025
4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997071

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide?
The IUPAC name of N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide (CID 40951945) is N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide.
What is the SMILES notation for N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide?
The canonical SMILES for N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide is C#CCn1/c(=N/C(=O)c2cccc(SC)c2)sc2cc(CC)ccc21.
What is the InChIKey of N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide?
The InChIKey is IBDLHTDKCPFXCA-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H18N2OS2/c1-4-11-22-17-10-9-14(5-2)12-18(17)25-20(22)21-19(23)15-7-6-8-16(13-15)24-3/h1,6-10,12-13H,5,11H2,2-3H3/b21-20-.
What are the key properties of N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide?
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide has a molecular weight of 366.51 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide is sourced from PubChem (CID 40951945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).