methyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate

C24H23ClN4O4S — CID 108765536

IUPACmethyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CC(C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)CC1=O
InChIInChI=1S/C24H23ClN4O4S/c1-33-23(32)17-4-2-3-5-19(17)29-14-15(12-21(29)30)22(31)27-8-10-28(11-9-27)24-26-18-7-6-16(25)13-20(18)34-24/h2-7,13,15H,8-12,14H2,1H3
InChIKeyPECVISHJELQMHV-UHFFFAOYSA-N
MW498.99 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate

methyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 108765536) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is methyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate
PubChem CID108765536
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Namemethyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CC(C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)CC1=O
InChIInChI=1S/C24H23ClN4O4S/c1-33-23(32)17-4-2-3-5-19(17)29-14-15(12-21(29)30)22(31)27-8-10-28(11-9-27)24-26-18-7-6-16(25)13-20(18)34-24/h2-7,13,15H,8-12,14H2,1H3
InChIKeyPECVISHJELQMHV-UHFFFAOYSA-N
XLogP3.44
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

methyl 2-[2-oxo-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]benzoate
CID 113189120
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopentylmethanone
CID 43982262
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
methyl 2-[4-[(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 108767840
[4-(2-hydroxyphenyl)piperazin-1-yl]-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90611602
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(6-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
CID 121128311
1-(5-chloro-2-methoxyphenyl)-4-(4-quinoxalin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 108763993
methyl 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-oxopyrrolidin-1-yl]benzoate
CID 113189155
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 24680226
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 55345738
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 44917313
[4-(2-hydroxyphenyl)piperazin-1-yl]-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90612052

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate (CID 108765536) is methyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1ccccc1N1CC(C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)CC1=O.
What is the InChIKey of methyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is PECVISHJELQMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-33-23(32)17-4-2-3-5-19(17)29-14-15(12-21(29)30)22(31)27-8-10-28(11-9-27)24-26-18-7-6-16(25)13-20(18)34-24/h2-7,13,15H,8-12,14H2,1H3.
What are the key properties of methyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate?
methyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 498.99 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108765536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).