ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate

C19H24N4O5S — CID 3528594

IUPACethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCC(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H24N4O5S/c1-4-28-18(24)16-12-29-17(21-16)11-22(10-9-13(2)3)19(25)20-14-5-7-15(8-6-14)23(26)27/h5-8,12-13H,4,9-11H2,1-3H3,(H,20,25)
InChIKeyMKKWFULIUCMQOX-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.31
Rot. Bonds9

About ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3528594) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3528594
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Nameethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCC(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H24N4O5S/c1-4-28-18(24)16-12-29-17(21-16)11-22(10-9-13(2)3)19(25)20-14-5-7-15(8-6-14)23(26)27/h5-8,12-13H,4,9-11H2,1-3H3,(H,20,25)
InChIKeyMKKWFULIUCMQOX-UHFFFAOYSA-N
XLogP4.31
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.31
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

ethyl 2-[[3-ethoxypropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 5219779
ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5205664
ethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 3901118
ethyl 2-[[(3-fluorophenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198455
ethyl 2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198422
ethyl 2-[[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42767631
ethyl 2-[[(3,4-difluorophenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4584309
ethyl 2-[[(2-methoxyacetyl)-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4254121
ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198407
ethyl 2-[[(2-methylphenyl)carbamoyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198268
ethyl 2-[[3-methylbutyl(naphthalene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198414
methyl 2-[[3-ethoxypropyl-(4-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3547839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 3528594) is ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(CCC(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is MKKWFULIUCMQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-4-28-18(24)16-12-29-17(21-16)11-22(10-9-13(2)3)19(25)20-14-5-7-15(8-6-14)23(26)27/h5-8,12-13H,4,9-11H2,1-3H3,(H,20,25).
What are the key properties of ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3528594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).