N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide

C20H22N2O2S2 — CID 41127134

IUPACN-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide
SMILESCOc1ccc(C)c2s/c(=N\C(=O)c3ccc(SC(C)C)cc3)n(C)c12
InChIInChI=1S/C20H22N2O2S2/c1-12(2)25-15-9-7-14(8-10-15)19(23)21-20-22(4)17-16(24-5)11-6-13(3)18(17)26-20/h6-12H,1-5H3/b21-20-
InChIKeyFSQWYHVWGVCKHB-MRCUWXFGSA-N
MW386.54 g/mol
LogP4.80
Rot. Bonds4

About N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide

N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide (PubChem CID 41127134) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide
PubChem CID41127134
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC NameN-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide
SMILESCOc1ccc(C)c2s/c(=N\C(=O)c3ccc(SC(C)C)cc3)n(C)c12
InChIInChI=1S/C20H22N2O2S2/c1-12(2)25-15-9-7-14(8-10-15)19(23)21-20-22(4)17-16(24-5)11-6-13(3)18(17)26-20/h6-12H,1-5H3/b21-20-
InChIKeyFSQWYHVWGVCKHB-MRCUWXFGSA-N
XLogP4.80
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2150824
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 2150950
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7152631
3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885153
4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41364257
4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885349
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045476
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4111010
N-(7-chloro-4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 7590249
2,6-dimethoxy-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7152680
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 2150968
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 40885254

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide (CID 41127134) is N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide is COc1ccc(C)c2s/c(=N\C(=O)c3ccc(SC(C)C)cc3)n(C)c12.
What is the InChIKey of N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide?
The InChIKey is FSQWYHVWGVCKHB-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-12(2)25-15-9-7-14(8-10-15)19(23)21-20-22(4)17-16(24-5)11-6-13(3)18(17)26-20/h6-12H,1-5H3/b21-20-.
What are the key properties of N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide?
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide has a molecular weight of 386.54 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 41127134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).