2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate

C24H26ClN3O5S2 — CID 18770141

IUPAC2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate
SMILESCc1cn(CC(=O)[O-])/c(=N/[N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)s1
InChIInChI=1S/C24H26ClN3O5S2/c1-17-15-27(16-23(30)31)24(34-17)26-28(10-3-2-4-11-28)22(29)9-12-35(32,33)21-8-6-18-13-20(25)7-5-19(18)14-21/h5-8,13-15H,2-4,9-12,16H2,1H3/b26-24-
InChIKeyOFILFQYVSNKHFR-LCUIJRPUSA-N
MW536.08 g/mol
LogP2.62
Rot. Bonds7

About 2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate

2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate (PubChem CID 18770141) has the molecular formula C24H26ClN3O5S2 and a molecular weight of 536.08 g/mol. Its IUPAC name is 2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate.

Molecular Properties

Compound Name2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate
PubChem CID18770141
Molecular FormulaC24H26ClN3O5S2
Molecular Weight536.08 g/mol
Exact Mass535.10
IUPAC Name2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate
SMILESCc1cn(CC(=O)[O-])/c(=N/[N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)s1
InChIInChI=1S/C24H26ClN3O5S2/c1-17-15-27(16-23(30)31)24(34-17)26-28(10-3-2-4-11-28)22(29)9-12-35(32,33)21-8-6-18-13-20(25)7-5-19(18)14-21/h5-8,13-15H,2-4,9-12,16H2,1H3/b26-24-
InChIKeyOFILFQYVSNKHFR-LCUIJRPUSA-N
XLogP2.62
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.08
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(6-Chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]propan-1-one
CID 11272109
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one
CID 11272167
3-(6-Chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one
CID 23130855
1-[3-(6-Chloronaphthalen-2-yl)sulfonylpropanoyl]-4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazine-2-carboxylic acid
CID 23130856
5-[1-[3-(6-Chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxylic acid
CID 23130859
3-(6-Chloronaphthalen-2-yl)sulfonyl-1-[1-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-ium-1-yl]propan-1-one
CID 23130860
3-(6-Chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one
CID 23130866
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one
CID 23130872
3-(6-Chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one
CID 23130886
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-[(Z)-[5-(1-hydroxyethyl)-3-methyl-1,3-thiazol-2-ylidene]amino]piperidin-1-ium-1-yl]propan-1-one
CID 23130890
3-(6-Chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 23130892
1-[1-(4-Acetyl-3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-ium-1-yl]-3-(6-chloronaphthalen-2-yl)sulfonylpropan-1-one
CID 23130893

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate?
The IUPAC name of 2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate (CID 18770141) is 2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate.
What is the SMILES notation for 2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate?
The canonical SMILES for 2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate is Cc1cn(CC(=O)[O-])/c(=N/[N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)s1.
What is the InChIKey of 2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate?
The InChIKey is OFILFQYVSNKHFR-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H26ClN3O5S2/c1-17-15-27(16-23(30)31)24(34-17)26-28(10-3-2-4-11-28)22(29)9-12-35(32,33)21-8-6-18-13-20(25)7-5-19(18)14-21/h5-8,13-15H,2-4,9-12,16H2,1H3/b26-24-.
What are the key properties of 2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate?
2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate has a molecular weight of 536.08 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate is sourced from PubChem (CID 18770141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).