ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate

C23H20ClN3O5S — CID 41204031

IUPACethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C23H20ClN3O5S/c1-3-32-20(30)12-26-21-13(2)16(24)8-9-17(21)33-23(26)25-22(31)14-4-6-15(7-5-14)27-18(28)10-11-19(27)29/h4-9H,3,10-12H2,1-2H3/b25-23-
InChIKeyURTIMRRBRLXYPK-BZZOAKBMSA-N
MW485.95 g/mol
LogP3.62
Rot. Bonds5

About ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204031) has the molecular formula C23H20ClN3O5S and a molecular weight of 485.95 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
PubChem CID41204031
Molecular FormulaC23H20ClN3O5S
Molecular Weight485.95 g/mol
Exact Mass485.08
IUPAC Nameethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C23H20ClN3O5S/c1-3-32-20(30)12-26-21-13(2)16(24)8-9-17(21)33-23(26)25-22(31)14-4-6-15(7-5-14)27-18(28)10-11-19(27)29/h4-9H,3,10-12H2,1-2H3/b25-23-
InChIKeyURTIMRRBRLXYPK-BZZOAKBMSA-N
XLogP3.62
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(4-acetylbenzoyl)imino-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41203902
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204036
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 43946169
ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204046
ethyl 2-[5-chloro-4-methyl-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204351
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 4126300
ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203863
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092290
methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942142
ethyl 2-[2-(4-benzylbenzoyl)imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43941709
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204039
methyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3682903

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate (CID 41204031) is ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2ccc(Cl)c(C)c21.
What is the InChIKey of ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is URTIMRRBRLXYPK-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H20ClN3O5S/c1-3-32-20(30)12-26-21-13(2)16(24)8-9-17(21)33-23(26)25-22(31)14-4-6-15(7-5-14)27-18(28)10-11-19(27)29/h4-9H,3,10-12H2,1-2H3/b25-23-.
What are the key properties of ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 485.95 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).