2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde

C19H19N3O2S — CID 88947290

IUPAC2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde
SMILESCN1CCN(c2nc(-c3ccc4c(C=O)c(O)ccc4c3)cs2)CC1
InChIInChI=1S/C19H19N3O2S/c1-21-6-8-22(9-7-21)19-20-17(12-25-19)14-2-4-15-13(10-14)3-5-18(24)16(15)11-23/h2-5,10-12,24H,6-9H2,1H3
InChIKeyMOIKVBGPLQCMCY-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.23
Rot. Bonds3

About 2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde

2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde (PubChem CID 88947290) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde
PubChem CID88947290
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde
SMILESCN1CCN(c2nc(-c3ccc4c(C=O)c(O)ccc4c3)cs2)CC1
InChIInChI=1S/C19H19N3O2S/c1-21-6-8-22(9-7-21)19-20-17(12-25-19)14-2-4-15-13(10-14)3-5-18(24)16(15)11-23/h2-5,10-12,24H,6-9H2,1H3
InChIKeyMOIKVBGPLQCMCY-UHFFFAOYSA-N
XLogP3.23
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde?
The IUPAC name of 2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde (CID 88947290) is 2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde.
What is the SMILES notation for 2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde?
The canonical SMILES for 2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde is CN1CCN(c2nc(-c3ccc4c(C=O)c(O)ccc4c3)cs2)CC1.
What is the InChIKey of 2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde?
The InChIKey is MOIKVBGPLQCMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-21-6-8-22(9-7-21)19-20-17(12-25-19)14-2-4-15-13(10-14)3-5-18(24)16(15)11-23/h2-5,10-12,24H,6-9H2,1H3.
What are the key properties of 2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde?
2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde has a molecular weight of 353.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]naphthalene-1-carbaldehyde is sourced from PubChem (CID 88947290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).