N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide

C21H24N2O2S2 — CID 43984565

IUPACN-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide
SMILESCCCn1/c(=N/C(=O)CSc2ccc(C)cc2)sc2cc(OCC)ccc21
InChIInChI=1S/C21H24N2O2S2/c1-4-12-23-18-11-8-16(25-5-2)13-19(18)27-21(23)22-20(24)14-26-17-9-6-15(3)7-10-17/h6-11,13H,4-5,12,14H2,1-3H3/b22-21-
InChIKeyFCGACVGDNOUBLH-DQRAZIAOSA-N
MW400.57 g/mol
LogP5.04
Rot. Bonds7

About N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide

N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 43984565) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide
PubChem CID43984565
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC NameN-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide
SMILESCCCn1/c(=N/C(=O)CSc2ccc(C)cc2)sc2cc(OCC)ccc21
InChIInChI=1S/C21H24N2O2S2/c1-4-12-23-18-11-8-16(25-5-2)13-19(18)27-21(23)22-20(24)14-26-17-9-6-15(3)7-10-17/h6-11,13H,4-5,12,14H2,1-3H3/b22-21-
InChIKeyFCGACVGDNOUBLH-DQRAZIAOSA-N
XLogP5.04
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide
CID 43984700
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680445
3-(4-methylphenyl)sulfanyl-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984056
2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540673
2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41342764
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide
CID 41125145
2-(2,5-dimethylphenyl)-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41342601
3-(4-chlorophenyl)sulfanyl-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984441
2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41342638
methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41126693
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzamide
CID 43984453
2-chloro-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984447

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide (CID 43984565) is N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide is CCCn1/c(=N/C(=O)CSc2ccc(C)cc2)sc2cc(OCC)ccc21.
What is the InChIKey of N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is FCGACVGDNOUBLH-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-4-12-23-18-11-8-16(25-5-2)13-19(18)27-21(23)22-20(24)14-26-17-9-6-15(3)7-10-17/h6-11,13H,4-5,12,14H2,1-3H3/b22-21-.
What are the key properties of N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide?
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 400.57 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 43984565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).