2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole

C8H9ClN4O2S — CID 3037470

IUPAC2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole
SMILESO=[N+]([O-])/C=C1/NCCN1Cc1cnc(Cl)s1
InChIInChI=1S/C8H9ClN4O2S/c9-8-11-3-6(16-8)4-12-2-1-10-7(12)5-13(14)15/h3,5,10H,1-2,4H2/b7-5-
InChIKeyXKVCBURYVNLQRB-ALCCZGGFSA-N
MW260.71 g/mol
LogP1.28
Rot. Bonds3

About 2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole

2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole (PubChem CID 3037470) has the molecular formula C8H9ClN4O2S and a molecular weight of 260.71 g/mol. Its IUPAC name is 2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole
PubChem CID3037470
Molecular FormulaC8H9ClN4O2S
Molecular Weight260.71 g/mol
Exact Mass260.01
IUPAC Name2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole
SMILESO=[N+]([O-])/C=C1/NCCN1Cc1cnc(Cl)s1
InChIInChI=1S/C8H9ClN4O2S/c9-8-11-3-6(16-8)4-12-2-1-10-7(12)5-13(14)15/h3,5,10H,1-2,4H2/b7-5-
InChIKeyXKVCBURYVNLQRB-ALCCZGGFSA-N
XLogP1.28
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.71
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole (CID 3037470) is 2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole is O=[N+]([O-])/C=C1/NCCN1Cc1cnc(Cl)s1.
What is the InChIKey of 2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is XKVCBURYVNLQRB-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H9ClN4O2S/c9-8-11-3-6(16-8)4-12-2-1-10-7(12)5-13(14)15/h3,5,10H,1-2,4H2/b7-5-.
What are the key properties of 2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole?
2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 260.71 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 3037470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).