3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide

C21H20N2O4S2 — CID 41324224

IUPAC3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESC#CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc(C)ccc21
InChIInChI=1S/C21H20N2O4S2/c1-4-12-23-18-10-5-15(2)14-19(18)28-21(23)22-20(24)11-13-29(25,26)17-8-6-16(27-3)7-9-17/h1,5-10,14H,11-13H2,2-3H3/b22-21-
InChIKeyJFNUNDXVDLYJSG-DQRAZIAOSA-N
MW428.54 g/mol
LogP2.94
Rot. Bonds6

About 3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide

3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 41324224) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID41324224
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Name3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESC#CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc(C)ccc21
InChIInChI=1S/C21H20N2O4S2/c1-4-12-23-18-10-5-15(2)14-19(18)28-21(23)22-20(24)11-13-29(25,26)17-8-6-16(27-3)7-9-17/h1,5-10,14H,11-13H2,2-3H3/b22-21-
InChIKeyJFNUNDXVDLYJSG-DQRAZIAOSA-N
XLogP2.94
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087399
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028
4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087465
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324238
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41323066
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087281
3-(benzenesulfonyl)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153858
3-(benzenesulfonyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)propanamide
CID 42387824
ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25408115
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41125174
2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41124876
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408098

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of 3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide (CID 41324224) is 3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide is C#CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc(C)ccc21.
What is the InChIKey of 3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is JFNUNDXVDLYJSG-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-4-12-23-18-10-5-15(2)14-19(18)28-21(23)22-20(24)11-13-29(25,26)17-8-6-16(27-3)7-9-17/h1,5-10,14H,11-13H2,2-3H3/b22-21-.
What are the key properties of 3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 428.54 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 41324224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).