5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline

C11H8N4O2S — CID 169290623

IUPAC5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline
SMILES[C-]#[N+]c1ccc([N+](=O)[O-])c(NCc2cncs2)c1
InChIInChI=1S/C11H8N4O2S/c1-12-8-2-3-11(15(16)17)10(4-8)14-6-9-5-13-7-18-9/h2-5,7,14H,6H2
InChIKeyMWXIVDUMNAAEIF-UHFFFAOYSA-N
MW260.28 g/mol
LogP3.21
Rot. Bonds4

About 5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline

5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline (PubChem CID 169290623) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline
PubChem CID169290623
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline
SMILES[C-]#[N+]c1ccc([N+](=O)[O-])c(NCc2cncs2)c1
InChIInChI=1S/C11H8N4O2S/c1-12-8-2-3-11(15(16)17)10(4-8)14-6-9-5-13-7-18-9/h2-5,7,14H,6H2
InChIKeyMWXIVDUMNAAEIF-UHFFFAOYSA-N
XLogP3.21
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate
CID 104577397
3-nitro-N-(1,3-thiazol-5-ylmethyl)pyridin-4-amine
CID 104577455
4-fluoro-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62760174
3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine
CID 102714482
3-bromo-5-nitro-N-(1,3-thiazol-5-ylmethyl)pyridin-4-amine
CID 113428793
5-nitro-2-(1,3-thiazol-5-ylmethylamino)pyridine-3-carbonitrile
CID 113428816
6-nitro-N-(1,3-thiazol-5-ylmethyl)quinolin-2-amine
CID 104577433
4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 104579379
2-chloro-5-nitro-N-(1,3-thiazol-5-ylmethyl)pyridine-4-carboxamide
CID 104583556
1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732739
3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid
CID 107191316
5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 112557598

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline?
The IUPAC name of 5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline (CID 169290623) is 5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline.
What is the SMILES notation for 5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline?
The canonical SMILES for 5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline is [C-]#[N+]c1ccc([N+](=O)[O-])c(NCc2cncs2)c1.
What is the InChIKey of 5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline?
The InChIKey is MWXIVDUMNAAEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c1-12-8-2-3-11(15(16)17)10(4-8)14-6-9-5-13-7-18-9/h2-5,7,14H,6H2.
What are the key properties of 5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline?
5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline has a molecular weight of 260.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline is sourced from PubChem (CID 169290623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).