ethyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

C16H15N3O5S — CID 6263705

IUPACethyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H15N3O5S/c1-2-24-15(21)9-12-10-25-16(17-12)18-14(20)8-5-11-3-6-13(7-4-11)19(22)23/h3-8,10H,2,9H2,1H3,(H,17,18,20)/b8-5+
InChIKeySDEQDXYLHVWREV-VMPITWQZSA-N
MW361.38 g/mol
LogP2.81
Rot. Bonds7

About ethyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 6263705) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is ethyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID6263705
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Nameethyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H15N3O5S/c1-2-24-15(21)9-12-10-25-16(17-12)18-14(20)8-5-11-3-6-13(7-4-11)19(22)23/h3-8,10H,2,9H2,1H3,(H,17,18,20)/b8-5+
InChIKeySDEQDXYLHVWREV-VMPITWQZSA-N
XLogP2.81
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate (CID 6263705) is ethyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of ethyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is SDEQDXYLHVWREV-VMPITWQZSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-2-24-15(21)9-12-10-25-16(17-12)18-14(20)8-5-11-3-6-13(7-4-11)19(22)23/h3-8,10H,2,9H2,1H3,(H,17,18,20)/b8-5+.
What are the key properties of ethyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 361.38 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 6263705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).