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

C9H13ClN4O2S — CID 141309830

IUPAC(E)-1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N'-methyl-2-nitroethene-1,1-diamine
SMILESCCN(C)/C(=C/[N+](=O)[O-])NCc1cnc(Cl)s1
InChIInChI=1S/C9H13ClN4O2S/c1-3-13(2)8(6-14(15)16)11-4-7-5-12-9(10)17-7/h5-6,11H,3-4H2,1-2H3/b8-6+
InChIKeyWBZCWISYHRUXIY-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 141309830) 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 CID141309830
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(C)/C(=C/[N+](=O)[O-])NCc1cnc(Cl)s1
InChIInChI=1S/C9H13ClN4O2S/c1-3-13(2)8(6-14(15)16)11-4-7-5-12-9(10)17-7/h5-6,11H,3-4H2,1-2H3/b8-6+
InChIKeyWBZCWISYHRUXIY-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

1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CID 59896612
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine
CID 174271105
(E)-1-N'-(2-chloro-1,3-thiazol-5-yl)-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 67757903
N-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide
CID 22081425
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-ethyl-2-nitroguanidine
CID 173316069
(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea
CID 137222702
1-ethyl-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 115604557
(Z)-1-N'-butyl-1-N'-methyl-2-nitro-1-N-(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 67930871
1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol
CID 67791191
(Z)-1,1,1-trichloro-4-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-4-(methylamino)-3-nitrobut-3-en-2-ol
CID 67791190
2-chloro-N-ethyl-N-methyl-1,3-thiazol-5-amine
CID 175036541

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 141309830) 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(C)/C(=C/[N+](=O)[O-])NCc1cnc(Cl)s1.
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 WBZCWISYHRUXIY-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H13ClN4O2S/c1-3-13(2)8(6-14(15)16)11-4-7-5-12-9(10)17-7/h5-6,11H,3-4H2,1-2H3/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 141309830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).