N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide

C21H24N2O4S2 — CID 42525066

IUPACN-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
SMILESCOCCn1/c(=N/C(=O)Cc2ccc(SC)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C21H24N2O4S2/c1-25-12-11-23-19-16(26-2)9-10-17(27-3)20(19)29-21(23)22-18(24)13-14-5-7-15(28-4)8-6-14/h5-10H,11-13H2,1-4H3/b22-21-
InChIKeyZPGBBEAURJYYEC-DQRAZIAOSA-N
MW432.57 g/mol
LogP3.76
Rot. Bonds8

About N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide

N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide (PubChem CID 42525066) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
PubChem CID42525066
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC NameN-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
SMILESCOCCn1/c(=N/C(=O)Cc2ccc(SC)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C21H24N2O4S2/c1-25-12-11-23-19-16(26-2)9-10-17(27-3)20(19)29-21(23)22-18(24)13-14-5-7-15(28-4)8-6-14/h5-10H,11-13H2,1-4H3/b22-21-
InChIKeyZPGBBEAURJYYEC-DQRAZIAOSA-N
XLogP3.76
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfanylphenyl)acetamide
CID 42525058
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 40509807
N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide
CID 42525155
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525126
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525068
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 2151019
N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfanylphenyl)acetamide
CID 42525037
2-(3,4-dimethoxyphenyl)-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 16912828
2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912280
2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide
CID 16912387
2-(3,4-dimethoxyphenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912797
4-(benzenesulfonyl)-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 25406860

Frequently Asked Questions

What is the IUPAC name of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide?
The IUPAC name of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide (CID 42525066) is N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide?
The canonical SMILES for N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide is COCCn1/c(=N/C(=O)Cc2ccc(SC)cc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide?
The InChIKey is ZPGBBEAURJYYEC-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-25-12-11-23-19-16(26-2)9-10-17(27-3)20(19)29-21(23)22-18(24)13-14-5-7-15(28-4)8-6-14/h5-10H,11-13H2,1-4H3/b22-21-.
What are the key properties of N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide?
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide has a molecular weight of 432.57 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 42525066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).