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

C21H25N3O5S — CID 3901118

IUPACethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCC(C)C)C(=O)C=Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H25N3O5S/c1-4-29-21(26)18-14-30-19(22-18)13-23(12-11-15(2)3)20(25)10-7-16-5-8-17(9-6-16)24(27)28/h5-10,14-15H,4,11-13H2,1-3H3
InChIKeyTYYLOPHRLPLTIG-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.32
Rot. Bonds10

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

ethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 3901118) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID3901118
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Nameethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(CCC(C)C)C(=O)C=Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H25N3O5S/c1-4-29-21(26)18-14-30-19(22-18)13-23(12-11-15(2)3)20(25)10-7-16-5-8-17(9-6-16)24(27)28/h5-10,14-15H,4,11-13H2,1-3H3
InChIKeyTYYLOPHRLPLTIG-UHFFFAOYSA-N
XLogP4.32
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

ethyl 2-[[3-methylbutyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 3528594
ethyl 2-[[3-methoxypropyl(3-phenylprop-2-enoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4031738
ethyl 2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198422
2-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196011
2-[[3-(4-nitrophenyl)prop-2-enoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196010
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4054310
ethyl 2-[[(2-methoxyacetyl)-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4254121
ethyl 2-[[3-ethoxypropyl-[(4-nitrophenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 5219779
methyl 2-[[3-phenylprop-2-enoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 810904
ethyl 2-[[[2-(4-methoxyphenyl)acetyl]-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198407
ethyl 2-[[3-methylbutyl(naphthalene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198414
ethyl 2-[[(4-ethoxyphenyl)carbamoyl-(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5205664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 3901118) is ethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(CCC(C)C)C(=O)C=Cc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of ethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is TYYLOPHRLPLTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-4-29-21(26)18-14-30-19(22-18)13-23(12-11-15(2)3)20(25)10-7-16-5-8-17(9-6-16)24(27)28/h5-10,14-15H,4,11-13H2,1-3H3.
What are the key properties of ethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-methylbutyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3901118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).