3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one

C22H25ClN4O4S2 — CID 11272167

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(/N=c2\sccn2CCO)CC1
InChIInChI=1S/C22H25ClN4O4S2/c23-19-3-1-18-16-20(4-2-17(18)15-19)33(30,31)14-5-21(29)25-6-8-27(9-7-25)24-22-26(10-12-28)11-13-32-22/h1-4,11,13,15-16,28H,5-10,12,14H2/b24-22-
InChIKeyFSNFXCXXMJCAKV-GYHWCHFESA-N
MW509.05 g/mol
LogP2.17
Rot. Bonds7

About 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one (PubChem CID 11272167) has the molecular formula C22H25ClN4O4S2 and a molecular weight of 509.05 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one
PubChem CID11272167
Molecular FormulaC22H25ClN4O4S2
Molecular Weight509.05 g/mol
Exact Mass508.10
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(/N=c2\sccn2CCO)CC1
InChIInChI=1S/C22H25ClN4O4S2/c23-19-3-1-18-16-20(4-2-17(18)15-19)33(30,31)14-5-21(29)25-6-8-27(9-7-25)24-22-26(10-12-28)11-13-32-22/h1-4,11,13,15-16,28H,5-10,12,14H2/b24-22-
InChIKeyFSNFXCXXMJCAKV-GYHWCHFESA-N
XLogP2.17
TPSA95.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one?
The IUPAC name of 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) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(/N=c2\sccn2CCO)CC1.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one?
The InChIKey is FSNFXCXXMJCAKV-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25ClN4O4S2/c23-19-3-1-18-16-20(4-2-17(18)15-19)33(30,31)14-5-21(29)25-6-8-27(9-7-25)24-22-26(10-12-28)11-13-32-22/h1-4,11,13,15-16,28H,5-10,12,14H2/b24-22-.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one has a molecular weight of 509.05 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-[(Z)-[3-(2-hydroxyethyl)-1,3-thiazol-2-ylidene]amino]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 11272167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).