methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate

C19H18ClN3O5S3 — CID 67014197

IUPACmethyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)n1
InChIInChI=1S/C19H18ClN3O5S3/c1-28-18(25)8-14-11-29-16(21-14)9-22-4-5-23(10-17(22)24)31(26,27)19-6-12-2-3-13(20)7-15(12)30-19/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKeyKWZXRUBDWWPWEL-UHFFFAOYSA-N
MW500.02 g/mol
LogP2.76
Rot. Bonds6

About methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate (PubChem CID 67014197) has the molecular formula C19H18ClN3O5S3 and a molecular weight of 500.02 g/mol. Its IUPAC name is methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate
PubChem CID67014197
Molecular FormulaC19H18ClN3O5S3
Molecular Weight500.02 g/mol
Exact Mass499.01
IUPAC Namemethyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)n1
InChIInChI=1S/C19H18ClN3O5S3/c1-28-18(25)8-14-11-29-16(21-14)9-22-4-5-23(10-17(22)24)31(26,27)19-6-12-2-3-13(20)7-15(12)30-19/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKeyKWZXRUBDWWPWEL-UHFFFAOYSA-N
XLogP2.76
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate (CID 67014197) is methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)n1.
What is the InChIKey of methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is KWZXRUBDWWPWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5S3/c1-28-18(25)8-14-11-29-16(21-14)9-22-4-5-23(10-17(22)24)31(26,27)19-6-12-2-3-13(20)7-15(12)30-19/h2-3,6-7,11H,4-5,8-10H2,1H3.
What are the key properties of methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 500.02 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 67014197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).