2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate

C17H19N3O5S — CID 110830186

IUPAC2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
SMILESCc1nc(NCC(=O)c2cccc([N+](=O)[O-])c2)sc1C(=O)OCC(C)C
InChIInChI=1S/C17H19N3O5S/c1-10(2)9-25-16(22)15-11(3)19-17(26-15)18-8-14(21)12-5-4-6-13(7-12)20(23)24/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyQOHUWEDGFPSKMS-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.47
Rot. Bonds8

About 2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate

2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 110830186) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID110830186
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
SMILESCc1nc(NCC(=O)c2cccc([N+](=O)[O-])c2)sc1C(=O)OCC(C)C
InChIInChI=1S/C17H19N3O5S/c1-10(2)9-25-16(22)15-11(3)19-17(26-15)18-8-14(21)12-5-4-6-13(7-12)20(23)24/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyQOHUWEDGFPSKMS-UHFFFAOYSA-N
XLogP3.47
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-methylpropyl 4-methyl-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110828954
2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110827995
ethyl 4-ethyl-2-[(3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 23775517
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
2-methylpropyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate
CID 110444825
3-methylbutyl 3-nitrobenzoate
CID 14027693
ethyl 2-[[3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135499021
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
2-methylpropyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate
CID 19965092
2-methylpropyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate
CID 110443163
2-(2-ethoxyanilino)-1-(3-nitrophenyl)ethanone
CID 110825014
(2-methylpropylamino) 3-nitrobenzoate
CID 91037991

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate (CID 110830186) is 2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate is Cc1nc(NCC(=O)c2cccc([N+](=O)[O-])c2)sc1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is QOHUWEDGFPSKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-10(2)9-25-16(22)15-11(3)19-17(26-15)18-8-14(21)12-5-4-6-13(7-12)20(23)24/h4-7,10H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate?
2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methyl-2-[[2-(3-nitrophenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 110830186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).