methyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

C24H25ClN2O5S — CID 43979494

IUPACmethyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2(c3ccc(Cl)cc3)CCCC2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C24H25ClN2O5S/c1-30-18-12-17-20(13-19(18)31-2)33-23(27(17)14-21(28)32-3)26-22(29)24(10-4-5-11-24)15-6-8-16(25)9-7-15/h6-9,12-13H,4-5,10-11,14H2,1-3H3/b26-23-
InChIKeyQRUIPUHOERUPTE-RWEWTDSWSA-N
MW488.99 g/mol
LogP4.49
Rot. Bonds6

About methyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 43979494) has the molecular formula C24H25ClN2O5S and a molecular weight of 488.99 g/mol. Its IUPAC name is methyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID43979494
Molecular FormulaC24H25ClN2O5S
Molecular Weight488.99 g/mol
Exact Mass488.12
IUPAC Namemethyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2(c3ccc(Cl)cc3)CCCC2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C24H25ClN2O5S/c1-30-18-12-17-20(13-19(18)31-2)33-23(27(17)14-21(28)32-3)26-22(29)24(10-4-5-11-24)15-6-8-16(25)9-7-15/h6-9,12-13H,4-5,10-11,14H2,1-3H3/b26-23-
InChIKeyQRUIPUHOERUPTE-RWEWTDSWSA-N
XLogP4.49
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

1-(4-chlorophenyl)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopentane-1-carboxamide
CID 43979572
methyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092427
methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102297
methyl 2-[2-(2-fluorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40508978
methyl 2-[2-(furan-2-carbonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 40508896
methyl 2-[5,6-dimethoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40509024
methyl 2-[5,6-dimethoxy-2-[2-(2-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43979487
methyl 2-[(2Z)-2-(benzenesulfonylimino)-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16937113
methyl 2-[5,6-dimethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 41092381
ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 121045093
methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912314
methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 43979496

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 43979494) is methyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C2(c3ccc(Cl)cc3)CCCC2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of methyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is QRUIPUHOERUPTE-RWEWTDSWSA-N. The full InChI is InChI=1S/C24H25ClN2O5S/c1-30-18-12-17-20(13-19(18)31-2)33-23(27(17)14-21(28)32-3)26-22(29)24(10-4-5-11-24)15-6-8-16(25)9-7-15/h6-9,12-13H,4-5,10-11,14H2,1-3H3/b26-23-.
What are the key properties of methyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 488.99 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43979494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).