N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide

C22H26N2OS3 — CID 30680409

IUPACN-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)CCSc1ccc(C)cc1)n2CCSC
InChIInChI=1S/C22H26N2OS3/c1-4-17-7-10-19-20(15-17)28-22(24(19)12-14-26-3)23-21(25)11-13-27-18-8-5-16(2)6-9-18/h5-10,15H,4,11-14H2,1-3H3/b23-22-
InChIKeyYGSTVZASRQYZNW-FCQUAONHSA-N
MW430.66 g/mol
LogP5.55
Rot. Bonds8

About N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide

N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 30680409) has the molecular formula C22H26N2OS3 and a molecular weight of 430.66 g/mol. Its IUPAC name is N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID30680409
Molecular FormulaC22H26N2OS3
Molecular Weight430.66 g/mol
Exact Mass430.12
IUPAC NameN-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)CCSc1ccc(C)cc1)n2CCSC
InChIInChI=1S/C22H26N2OS3/c1-4-17-7-10-19-20(15-17)28-22(24(19)12-14-26-3)23-21(25)11-13-27-18-8-5-16(2)6-9-18/h5-10,15H,4,11-14H2,1-3H3/b23-22-
InChIKeyYGSTVZASRQYZNW-FCQUAONHSA-N
XLogP5.55
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylphenyl)sulfanyl-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984056
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680274
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680445
3-(4-methylphenyl)sulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]propanamide
CID 41126231
4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41124867
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40951723
methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125374
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide
CID 41125145
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylacetamide
CID 41124834
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 41086225
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-thiophen-2-ylacetamide
CID 41340232
3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 30680578

Frequently Asked Questions

What is the IUPAC name of N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide (CID 30680409) is N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide is CCc1ccc2c(c1)s/c(=N\C(=O)CCSc1ccc(C)cc1)n2CCSC.
What is the InChIKey of N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is YGSTVZASRQYZNW-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2OS3/c1-4-17-7-10-19-20(15-17)28-22(24(19)12-14-26-3)23-21(25)11-13-27-18-8-5-16(2)6-9-18/h5-10,15H,4,11-14H2,1-3H3/b23-22-.
What are the key properties of N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide?
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 430.66 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 30680409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).