[4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone

C24H21ClN4O3S2 — CID 153026073

IUPAC[4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1CS(=O)(=O)c1ccccn1)N1CCN(c2nc3cccc(Cl)c3s2)CC1
InChIInChI=1S/C24H21ClN4O3S2/c25-19-8-5-9-20-22(19)33-24(27-20)29-14-12-28(13-15-29)23(30)18-7-2-1-6-17(18)16-34(31,32)21-10-3-4-11-26-21/h1-11H,12-16H2
InChIKeyVCWRAOPFOHOCJM-UHFFFAOYSA-N
MW513.04 g/mol
LogP4.28
Rot. Bonds5

About [4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone

[4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone (PubChem CID 153026073) has the molecular formula C24H21ClN4O3S2 and a molecular weight of 513.04 g/mol. Its IUPAC name is [4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone
PubChem CID153026073
Molecular FormulaC24H21ClN4O3S2
Molecular Weight513.04 g/mol
Exact Mass512.07
IUPAC Name[4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1CS(=O)(=O)c1ccccn1)N1CCN(c2nc3cccc(Cl)c3s2)CC1
InChIInChI=1S/C24H21ClN4O3S2/c25-19-8-5-9-20-22(19)33-24(27-20)29-14-12-28(13-15-29)23(30)18-7-2-1-6-17(18)16-34(31,32)21-10-3-4-11-26-21/h1-11H,12-16H2
InChIKeyVCWRAOPFOHOCJM-UHFFFAOYSA-N
XLogP4.28
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone with MolForge

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Related Compounds

N-[2-[4-(7-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide
CID 67609360
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methanone
CID 158485149
(2-chlorophenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539889
(2-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320245
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 7539539
potassium;N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide;hydride
CID 173307673
(2-chlorophenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538906
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
(2-chlorophenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539567
5-(4-chlorophenyl)-3-(pyridin-2-ylsulfonylmethyl)thiophene-2-carboxylic acid
CID 58390770
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 41028400

Frequently Asked Questions

What is the IUPAC name of [4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone (CID 153026073) is [4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone is O=C(c1ccccc1CS(=O)(=O)c1ccccn1)N1CCN(c2nc3cccc(Cl)c3s2)CC1.
What is the InChIKey of [4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is VCWRAOPFOHOCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S2/c25-19-8-5-9-20-22(19)33-24(27-20)29-14-12-28(13-15-29)23(30)18-7-2-1-6-17(18)16-34(31,32)21-10-3-4-11-26-21/h1-11H,12-16H2.
What are the key properties of [4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone?
[4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 513.04 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(pyridin-2-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 153026073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).