N-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine

C14H15N3O2S — CID 82103351

IUPACN-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine
SMILESC=CCNCCc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C14H15N3O2S/c1-2-7-15-8-6-14-16-13(10-20-14)11-4-3-5-12(9-11)17(18)19/h2-5,9-10,15H,1,6-8H2
InChIKeyAACSZQHFLSDLMN-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.04
Rot. Bonds7

About N-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine

N-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine (PubChem CID 82103351) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine
PubChem CID82103351
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameN-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine
SMILESC=CCNCCc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C14H15N3O2S/c1-2-7-15-8-6-14-16-13(10-20-14)11-4-3-5-12(9-11)17(18)19/h2-5,9-10,15H,1,6-8H2
InChIKeyAACSZQHFLSDLMN-UHFFFAOYSA-N
XLogP3.04
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

N-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine
CID 82103343
4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole
CID 9174104
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3659604
2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole
CID 86579154
1-[3-amino-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyliminomethyl]phenyl]ethanone
CID 159475520

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine (CID 82103351) is N-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine is C=CCNCCc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of N-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine?
The InChIKey is AACSZQHFLSDLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-2-7-15-8-6-14-16-13(10-20-14)11-4-3-5-12(9-11)17(18)19/h2-5,9-10,15H,1,6-8H2.
What are the key properties of N-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine?
N-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine has a molecular weight of 289.36 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine is sourced from PubChem (CID 82103351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).