methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate

C16H20N2O4S — CID 3650724

IUPACmethyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
SMILESCCCCC(=O)/N=c1\sc2cc(OC)ccc2n1CC(=O)OC
InChIInChI=1S/C16H20N2O4S/c1-4-5-6-14(19)17-16-18(10-15(20)22-3)12-8-7-11(21-2)9-13(12)23-16/h7-9H,4-6,10H2,1-3H3/b17-16-
InChIKeyWXHYREXXCAHKLW-MSUUIHNZSA-N
MW336.41 g/mol
LogP2.50
Rot. Bonds6

About methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate

methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate (PubChem CID 3650724) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
PubChem CID3650724
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namemethyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
SMILESCCCCC(=O)/N=c1\sc2cc(OC)ccc2n1CC(=O)OC
InChIInChI=1S/C16H20N2O4S/c1-4-5-6-14(19)17-16-18(10-15(20)22-3)12-8-7-11(21-2)9-13(12)23-16/h7-9H,4-6,10H2,1-3H3/b17-16-
InChIKeyWXHYREXXCAHKLW-MSUUIHNZSA-N
XLogP2.50
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41325277
methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4142709
methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087419
methyl 2-(2-pentanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
CID 40508627
methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226
methyl 2-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 16851438
methyl 2-[2-(2-chlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3389969
ethyl 2-[6-methoxy-2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940564
ethyl 2-(2-acetylimino-6-methoxy-1,3-benzothiazol-3-yl)acetate
CID 4152859
methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4533443
methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43941039
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3269882

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate (CID 3650724) is methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate is CCCCC(=O)/N=c1\sc2cc(OC)ccc2n1CC(=O)OC.
What is the InChIKey of methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate?
The InChIKey is WXHYREXXCAHKLW-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-4-5-6-14(19)17-16-18(10-15(20)22-3)12-8-7-11(21-2)9-13(12)23-16/h7-9H,4-6,10H2,1-3H3/b17-16-.
What are the key properties of methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate?
methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate has a molecular weight of 336.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 3650724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).