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

C23H18ClN3O5S3 — CID 67014972

IUPAC2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1csc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)n1
InChIInChI=1S/C23H18ClN3O5S3/c24-15-6-5-14-9-22(34-19(14)10-15)35(31,32)27-8-7-26(21(28)12-27)11-20-25-18(13-33-20)16-3-1-2-4-17(16)23(29)30/h1-6,9-10,13H,7-8,11-12H2,(H,29,30)
InChIKeyROVKSRJAIIXFFP-UHFFFAOYSA-N
MW548.07 g/mol
LogP4.41
Rot. Bonds6

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

2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 67014972) has the molecular formula C23H18ClN3O5S3 and a molecular weight of 548.07 g/mol. Its IUPAC name is 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]benzoic acid
PubChem CID67014972
Molecular FormulaC23H18ClN3O5S3
Molecular Weight548.07 g/mol
Exact Mass547.01
IUPAC Name2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1csc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)n1
InChIInChI=1S/C23H18ClN3O5S3/c24-15-6-5-14-9-22(34-19(14)10-15)35(31,32)27-8-7-26(21(28)12-27)11-20-25-18(13-33-20)16-3-1-2-4-17(16)23(29)30/h1-6,9-10,13H,7-8,11-12H2,(H,29,30)
InChIKeyROVKSRJAIIXFFP-UHFFFAOYSA-N
XLogP4.41
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.07
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]benzoic acid (CID 67014972) is 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]benzoic acid is O=C(O)c1ccccc1-c1csc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)n1.
What is the InChIKey of 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is ROVKSRJAIIXFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O5S3/c24-15-6-5-14-9-22(34-19(14)10-15)35(31,32)27-8-7-26(21(28)12-27)11-20-25-18(13-33-20)16-3-1-2-4-17(16)23(29)30/h1-6,9-10,13H,7-8,11-12H2,(H,29,30).
What are the key properties of 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]benzoic acid?
2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 548.07 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 67014972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).