2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole

C25H24ClN3O2S3 — CID 174447618

IUPAC2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
SMILESC=CC(c1cc2ccc(Cl)cc2s1)S(=O)(=O)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C25H24ClN3O2S3/c1-2-24(23-14-19-8-9-20(26)15-22(19)33-23)34(30,31)29-12-10-28(11-13-29)16-25-27-21(17-32-25)18-6-4-3-5-7-18/h2-9,14-15,17,24H,1,10-13,16H2
InChIKeyKCXSDBCLBNKQEP-UHFFFAOYSA-N
MW530.14 g/mol
LogP6.05
Rot. Bonds7

About 2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole

2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole (PubChem CID 174447618) has the molecular formula C25H24ClN3O2S3 and a molecular weight of 530.14 g/mol. Its IUPAC name is 2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
PubChem CID174447618
Molecular FormulaC25H24ClN3O2S3
Molecular Weight530.14 g/mol
Exact Mass529.07
IUPAC Name2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
SMILESC=CC(c1cc2ccc(Cl)cc2s1)S(=O)(=O)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C25H24ClN3O2S3/c1-2-24(23-14-19-8-9-20(26)15-22(19)33-23)34(30,31)29-12-10-28(11-13-29)16-25-27-21(17-32-25)18-6-4-3-5-7-18/h2-9,14-15,17,24H,1,10-13,16H2
InChIKeyKCXSDBCLBNKQEP-UHFFFAOYSA-N
XLogP6.05
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.14
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole (CID 174447618) is 2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole is C=CC(c1cc2ccc(Cl)cc2s1)S(=O)(=O)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1.
What is the InChIKey of 2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole?
The InChIKey is KCXSDBCLBNKQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S3/c1-2-24(23-14-19-8-9-20(26)15-22(19)33-23)34(30,31)29-12-10-28(11-13-29)16-25-27-21(17-32-25)18-6-4-3-5-7-18/h2-9,14-15,17,24H,1,10-13,16H2.
What are the key properties of 2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole?
2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole has a molecular weight of 530.14 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 174447618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).