1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine

C9H10ClF3N4O2S — CID 70157254

IUPAC1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])N(Cc1cnc(Cl)s1)CC(F)(F)F
InChIInChI=1S/C9H10ClF3N4O2S/c1-14-7(4-17(18)19)16(5-9(11,12)13)3-6-2-15-8(10)20-6/h2,4,14H,3,5H2,1H3
InChIKeyBBEVGWDJXNPQAB-UHFFFAOYSA-N
MW330.72 g/mol
LogP2.46
Rot. Bonds6

About 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine

1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine (PubChem CID 70157254) has the molecular formula C9H10ClF3N4O2S and a molecular weight of 330.72 g/mol. Its IUPAC name is 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine
PubChem CID70157254
Molecular FormulaC9H10ClF3N4O2S
Molecular Weight330.72 g/mol
Exact Mass330.02
IUPAC Name1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])N(Cc1cnc(Cl)s1)CC(F)(F)F
InChIInChI=1S/C9H10ClF3N4O2S/c1-14-7(4-17(18)19)16(5-9(11,12)13)3-6-2-15-8(10)20-6/h2,4,14H,3,5H2,1H3
InChIKeyBBEVGWDJXNPQAB-UHFFFAOYSA-N
XLogP2.46
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 52.46
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 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine?
The IUPAC name of 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine (CID 70157254) is 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine.
What is the SMILES notation for 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine?
The canonical SMILES for 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine is CNC(=C[N+](=O)[O-])N(Cc1cnc(Cl)s1)CC(F)(F)F.
What is the InChIKey of 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine?
The InChIKey is BBEVGWDJXNPQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N4O2S/c1-14-7(4-17(18)19)16(5-9(11,12)13)3-6-2-15-8(10)20-6/h2,4,14H,3,5H2,1H3.
What are the key properties of 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine?
1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine has a molecular weight of 330.72 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine is sourced from PubChem (CID 70157254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).