(E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine

C9H13ClN4O2S — CID 18372027

IUPAC(E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCCN(Cc1cnc(Cl)s1)/C(=C/[N+](=O)[O-])NC
InChIInChI=1S/C9H13ClN4O2S/c1-3-13(8(11-2)6-14(15)16)5-7-4-12-9(10)17-7/h4,6,11H,3,5H2,1-2H3/b8-6+
InChIKeyADCNCRGCZHWZAS-SOFGYWHQSA-N
MW276.75 g/mol
LogP1.91
Rot. Bonds6

About (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine

(E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine (PubChem CID 18372027) has the molecular formula C9H13ClN4O2S and a molecular weight of 276.75 g/mol. Its IUPAC name is (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
PubChem CID18372027
Molecular FormulaC9H13ClN4O2S
Molecular Weight276.75 g/mol
Exact Mass276.04
IUPAC Name(E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCCN(Cc1cnc(Cl)s1)/C(=C/[N+](=O)[O-])NC
InChIInChI=1S/C9H13ClN4O2S/c1-3-13(8(11-2)6-14(15)16)5-7-4-12-9(10)17-7/h4,6,11H,3,5H2,1-2H3/b8-6+
InChIKeyADCNCRGCZHWZAS-SOFGYWHQSA-N
XLogP1.91
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 51.91
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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Related Compounds

Clothianidin
CID 86287519
1-[(2-Chlorothiazol-5-yl)methyl]-2-methyl-3-nitro-guanidine
CID 213027
(E)-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-methyl-N''-nitroguanidine
CID 135529435
2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole
CID 9795178
(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 135532694
(E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 10198828
Imidazolidine2nitromethylene12chlorothiazol5ylme
CID 3037470
N-(2-chloro-5-thiazolylmethyl)-N'-methyl-N"-nitroguanidine
CID 135779804
(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide
CID 10892077
[(E)-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazolidin-2-ylidene]-nitromethyl] thiocyanate
CID 76311963
5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole
CID 14009841
2-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole
CID 14009844

Frequently Asked Questions

What is the IUPAC name of (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine (CID 18372027) is (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine is CCN(Cc1cnc(Cl)s1)/C(=C/[N+](=O)[O-])NC.
What is the InChIKey of (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
The InChIKey is ADCNCRGCZHWZAS-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H13ClN4O2S/c1-3-13(8(11-2)6-14(15)16)5-7-4-12-9(10)17-7/h4,6,11H,3,5H2,1-2H3/b8-6+.
What are the key properties of (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
(E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine has a molecular weight of 276.75 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 18372027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).