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

C23H26N2O6S2 — CID 41087419

IUPACmethyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)c1ccc(OC)cc1)n2CC(=O)OC
InChIInChI=1S/C23H26N2O6S2/c1-4-16-7-12-19-20(14-16)32-23(25(19)15-22(27)31-3)24-21(26)6-5-13-33(28,29)18-10-8-17(30-2)9-11-18/h7-12,14H,4-6,13,15H2,1-3H3/b24-23-
InChIKeyHRKCRISWMPQZEY-VHXPQNKSSA-N
MW490.60 g/mol
LogP3.13
Rot. Bonds9

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

methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate (PubChem CID 41087419) has the molecular formula C23H26N2O6S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
PubChem CID41087419
Molecular FormulaC23H26N2O6S2
Molecular Weight490.60 g/mol
Exact Mass490.12
IUPAC Namemethyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)c1ccc(OC)cc1)n2CC(=O)OC
InChIInChI=1S/C23H26N2O6S2/c1-4-16-7-12-19-20(14-16)32-23(25(19)15-22(27)31-3)24-21(26)6-5-13-33(28,29)18-10-8-17(30-2)9-11-18/h7-12,14H,4-6,13,15H2,1-3H3/b24-23-
InChIKeyHRKCRISWMPQZEY-VHXPQNKSSA-N
XLogP3.13
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087295
methyl 2-[5,6-dimethoxy-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087435
methyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40997152
methyl 2-[6-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41087432
ethyl 2-[6-chloro-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407266
methyl 2-[6-chloro-2-[4-(4-chlorophenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407710
methyl 2-[2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41087362
methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087302
N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407297
methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 3650724
methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087520
4-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087399

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate (CID 41087419) is methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate is CCc1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)c1ccc(OC)cc1)n2CC(=O)OC.
What is the InChIKey of methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate?
The InChIKey is HRKCRISWMPQZEY-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2O6S2/c1-4-16-7-12-19-20(14-16)32-23(25(19)15-22(27)31-3)24-21(26)6-5-13-33(28,29)18-10-8-17(30-2)9-11-18/h7-12,14H,4-6,13,15H2,1-3H3/b24-23-.
What are the key properties of methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate has a molecular weight of 490.60 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41087419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).