zinc N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine

C27H24N10S3Zn+2 — CID 169285978

IUPACzinc N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine
SMILES[Zn+2].c1ccc(-c2csc(NCN(CNc3nc(-c4ccccn4)cs3)CNc3nc(-c4ccccn4)cs3)n2)nc1
InChIInChI=1S/C27H24N10S3.Zn/c1-4-10-28-19(7-1)22-13-38-25(34-22)31-16-37(17-32-26-35-23(14-39-26)20-8-2-5-11-29-20)18-33-27-36-24(15-40-27)21-9-3-6-12-30-21;/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36);/q;+2
InChIKeyVHLAQDZDDGJTQA-UHFFFAOYSA-N
MW650.15 g/mol
LogP6.05
Rot. Bonds12

About zinc N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine

zinc N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine (PubChem CID 169285978) has the molecular formula C27H24N10S3Zn+2 and a molecular weight of 650.15 g/mol. Its IUPAC name is zinc N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine.

Molecular Properties

Compound Namezinc N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine
PubChem CID169285978
Molecular FormulaC27H24N10S3Zn+2
Molecular Weight650.15 g/mol
Exact Mass648.06
IUPAC Namezinc N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine
SMILES[Zn+2].c1ccc(-c2csc(NCN(CNc3nc(-c4ccccn4)cs3)CNc3nc(-c4ccccn4)cs3)n2)nc1
InChIInChI=1S/C27H24N10S3.Zn/c1-4-10-28-19(7-1)22-13-38-25(34-22)31-16-37(17-32-26-35-23(14-39-26)20-8-2-5-11-29-20)18-33-27-36-24(15-40-27)21-9-3-6-12-30-21;/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36);/q;+2
InChIKeyVHLAQDZDDGJTQA-UHFFFAOYSA-N
XLogP6.05
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.15
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine?
The IUPAC name of zinc N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine (CID 169285978) is zinc N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine.
What is the SMILES notation for zinc N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine?
The canonical SMILES for zinc N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine is [Zn+2].c1ccc(-c2csc(NCN(CNc3nc(-c4ccccn4)cs3)CNc3nc(-c4ccccn4)cs3)n2)nc1.
What is the InChIKey of zinc N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine?
The InChIKey is VHLAQDZDDGJTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N10S3.Zn/c1-4-10-28-19(7-1)22-13-38-25(34-22)31-16-37(17-32-26-35-23(14-39-26)20-8-2-5-11-29-20)18-33-27-36-24(15-40-27)21-9-3-6-12-30-21;/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36);/q;+2.
What are the key properties of zinc N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine?
zinc N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine has a molecular weight of 650.15 g/mol, XLogP of 6.05, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for zinc N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-N',N'-bis[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]methanediamine is sourced from PubChem (CID 169285978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).