N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide

C21H24N2O2S2 — CID 41125957

IUPACN-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide
SMILESCSCCn1/c(=N/C(=O)CCOc2ccccc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C21H24N2O2S2/c1-15-13-16(2)20-18(14-15)23(10-12-26-3)21(27-20)22-19(24)9-11-25-17-7-5-4-6-8-17/h4-8,13-14H,9-12H2,1-3H3/b22-21-
InChIKeyIJJJPRSREMWPAZ-DQRAZIAOSA-N
MW400.57 g/mol
LogP4.58
Rot. Bonds7

About N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide

N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide (PubChem CID 41125957) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide.

Molecular Properties

Compound NameN-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide
PubChem CID41125957
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC NameN-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide
SMILESCSCCn1/c(=N/C(=O)CCOc2ccccc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C21H24N2O2S2/c1-15-13-16(2)20-18(14-15)23(10-12-26-3)21(27-20)22-19(24)9-11-25-17-7-5-4-6-8-17/h4-8,13-14H,9-12H2,1-3H3/b22-21-
InChIKeyIJJJPRSREMWPAZ-DQRAZIAOSA-N
XLogP4.58
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41125927
3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 30680578
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide
CID 41126019
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfonylpropanamide
CID 41125993
methyl 2-[5,7-dimethyl-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153832
4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
CID 121055339
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]-3-fluorobenzamide
CID 41125937
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfonylbenzamide
CID 41126001
(E)-3-(2-chlorophenyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 30680558
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 40697633
2,5-dichloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680555

Frequently Asked Questions

What is the IUPAC name of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide?
The IUPAC name of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide (CID 41125957) is N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide.
What is the SMILES notation for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide?
The canonical SMILES for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide is CSCCn1/c(=N/C(=O)CCOc2ccccc2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide?
The InChIKey is IJJJPRSREMWPAZ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-15-13-16(2)20-18(14-15)23(10-12-26-3)21(27-20)22-19(24)9-11-25-17-7-5-4-6-8-17/h4-8,13-14H,9-12H2,1-3H3/b22-21-.
What are the key properties of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide?
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide has a molecular weight of 400.57 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxypropanamide is sourced from PubChem (CID 41125957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).