methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

C24H28N2O5S2 — CID 41087302

IUPACmethyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C24H28N2O5S2/c1-16(2)18-9-12-20-21(14-18)32-24(26(20)15-23(28)31-4)25-22(27)6-5-13-33(29,30)19-10-7-17(3)8-11-19/h7-12,14,16H,5-6,13,15H2,1-4H3/b25-24-
InChIKeyZUKIUAJXBXBBQA-IZHYLOQSSA-N
MW488.63 g/mol
LogP3.99
Rot. Bonds8

About methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41087302) has the molecular formula C24H28N2O5S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
PubChem CID41087302
Molecular FormulaC24H28N2O5S2
Molecular Weight488.63 g/mol
Exact Mass488.14
IUPAC Namemethyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C24H28N2O5S2/c1-16(2)18-9-12-20-21(14-18)32-24(26(20)15-23(28)31-4)25-22(27)6-5-13-33(29,30)19-10-7-17(3)8-11-19/h7-12,14,16H,5-6,13,15H2,1-4H3/b25-24-
InChIKeyZUKIUAJXBXBBQA-IZHYLOQSSA-N
XLogP3.99
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087520
methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087295
methyl 2-[6-chloro-2-[4-(4-chlorophenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407710
N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407297
ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407115
methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087419
4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407011
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41044716
methyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41342709
methyl 2-[5,6-dimethoxy-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087435
4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087169
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 25406944

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (CID 41087302) is methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2cc(C(C)C)ccc21.
What is the InChIKey of methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZUKIUAJXBXBBQA-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H28N2O5S2/c1-16(2)18-9-12-20-21(14-18)32-24(26(20)15-23(28)31-4)25-22(27)6-5-13-33(29,30)19-10-7-17(3)8-11-19/h7-12,14,16H,5-6,13,15H2,1-4H3/b25-24-.
What are the key properties of methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 488.63 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41087302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).