N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide

C21H20N2O4S2 — CID 41323066

IUPACN-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide
SMILESC#CCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(OC)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C21H20N2O4S2/c1-5-10-23-18-11-14(2)15(3)12-19(18)28-21(23)22-20(24)13-29(25,26)17-8-6-16(27-4)7-9-17/h1,6-9,11-12H,10,13H2,2-4H3/b22-21-
InChIKeyWZWGNGXYENRLTM-DQRAZIAOSA-N
MW428.54 g/mol
LogP2.86
Rot. Bonds5

About N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide

N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide (PubChem CID 41323066) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide
PubChem CID41323066
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC NameN-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide
SMILESC#CCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(OC)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C21H20N2O4S2/c1-5-10-23-18-11-14(2)15(3)12-19(18)28-21(23)22-20(24)13-29(25,26)17-8-6-16(27-4)7-9-17/h1,6-9,11-12H,10,13H2,2-4H3/b22-21-
InChIKeyWZWGNGXYENRLTM-DQRAZIAOSA-N
XLogP2.86
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.86
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

3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41324224
4-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087399
2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41124876
4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087465
2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 40697652
2-(2,4-dimethoxyphenyl)-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912733
ethyl 2-[2-[2-(4-fluorophenyl)sulfonylacetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102528
2-(4-methoxyphenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 40700335
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
CID 41125896
2-cyclohexyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945427
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324238
ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 41322450

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide?
The IUPAC name of N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide (CID 41323066) is N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide.
What is the SMILES notation for N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide?
The canonical SMILES for N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide is C#CCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(OC)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide?
The InChIKey is WZWGNGXYENRLTM-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-5-10-23-18-11-14(2)15(3)12-19(18)28-21(23)22-20(24)13-29(25,26)17-8-6-16(27-4)7-9-17/h1,6-9,11-12H,10,13H2,2-4H3/b22-21-.
What are the key properties of N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide?
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide has a molecular weight of 428.54 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide is sourced from PubChem (CID 41323066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).