[4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone

C18H16N4O3S — CID 174379384

IUPAC[4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone
SMILESCCN(c1ccccc1)c1nc(N)c(C(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C18H16N4O3S/c1-2-21(12-8-4-3-5-9-12)18-20-17(19)16(26-18)15(23)13-10-6-7-11-14(13)22(24)25/h3-11H,2,19H2,1H3
InChIKeyVSEOXZJEXWFLDU-UHFFFAOYSA-N
MW368.42 g/mol
LogP4.02
Rot. Bonds6

About [4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone

[4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone (PubChem CID 174379384) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is [4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone
PubChem CID174379384
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name[4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone
SMILESCCN(c1ccccc1)c1nc(N)c(C(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C18H16N4O3S/c1-2-21(12-8-4-3-5-9-12)18-20-17(19)16(26-18)15(23)13-10-6-7-11-14(13)22(24)25/h3-11H,2,19H2,1H3
InChIKeyVSEOXZJEXWFLDU-UHFFFAOYSA-N
XLogP4.02
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 20590574
(2-nitrophenyl)-phenylmethanone;propan-1-amine
CID 20502317
4-amino-2-[ethyl(methyl)amino]-N-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 116667777
1-[4-amino-2-(N-methylanilino)-1,3-thiazol-5-yl]ethanone
CID 134113848
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932
2-aminoacetic acid;(2-nitrophenyl)-phenylmethanone
CID 174848251
azane;carbamic acid;(2-nitrophenyl)-phenylmethanone
CID 174845274
3-(N-ethylanilino)-4-nitrobenzoic acid
CID 82769870
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23478289
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone (CID 174379384) is [4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone is CCN(c1ccccc1)c1nc(N)c(C(=O)c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of [4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone?
The InChIKey is VSEOXZJEXWFLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-2-21(12-8-4-3-5-9-12)18-20-17(19)16(26-18)15(23)13-10-6-7-11-14(13)22(24)25/h3-11H,2,19H2,1H3.
What are the key properties of [4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone?
[4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone has a molecular weight of 368.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(N-ethylanilino)-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 174379384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).