(2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate

C19H14N2O4S — CID 6212005

IUPAC(2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)OCc1cnc(-c2ccccc2)s1
InChIInChI=1S/C19H14N2O4S/c22-18(10-9-14-5-4-8-16(11-14)21(23)24)25-13-17-12-20-19(26-17)15-6-2-1-3-7-15/h1-12H,13H2/b10-9+
InChIKeyXZABRSNZDBBJTK-MDZDMXLPSA-N
MW366.40 g/mol
LogP4.47
Rot. Bonds6

About (2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate

(2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 6212005) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID6212005
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Name(2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)OCc1cnc(-c2ccccc2)s1
InChIInChI=1S/C19H14N2O4S/c22-18(10-9-14-5-4-8-16(11-14)21(23)24)25-13-17-12-20-19(26-17)15-6-2-1-3-7-15/h1-12H,13H2/b10-9+
InChIKeyXZABRSNZDBBJTK-MDZDMXLPSA-N
XLogP4.47
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of (2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate (CID 6212005) is (2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(/C=C/c1cccc([N+](=O)[O-])c1)OCc1cnc(-c2ccccc2)s1.
What is the InChIKey of (2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is XZABRSNZDBBJTK-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H14N2O4S/c22-18(10-9-14-5-4-8-16(11-14)21(23)24)25-13-17-12-20-19(26-17)15-6-2-1-3-7-15/h1-12H,13H2/b10-9+.
What are the key properties of (2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
(2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 366.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-5-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6212005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).