methyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate

C14H12N2O6S — CID 14421305

IUPACmethyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C14H12N2O6S/c1-20-8-10(13(17)21-2)9-5-3-4-6-11(9)22-14-15-7-12(23-14)16(18)19/h3-8H,1-2H3/b10-8+
InChIKeyYFHWLDLFCLFGOG-CSKARUKUSA-N
MW336.33 g/mol
LogP3.00
Rot. Bonds6

About methyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate (PubChem CID 14421305) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate
PubChem CID14421305
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Namemethyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C14H12N2O6S/c1-20-8-10(13(17)21-2)9-5-3-4-6-11(9)22-14-15-7-12(23-14)16(18)19/h3-8H,1-2H3/b10-8+
InChIKeyYFHWLDLFCLFGOG-CSKARUKUSA-N
XLogP3.00
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

methyl 3-methoxy-2-[2-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate
CID 54065265
methyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate
CID 67782160
methyl 3-methoxy-2-[2-[(6-methyl-3-pyridinyl)oxy]phenyl]prop-2-enoate
CID 54282880
methyl (Z)-3-methoxy-2-[2-[(3-pyrazin-2-yl-1,2,4-thiadiazol-5-yl)oxy]phenyl]prop-2-enoate
CID 19918439
methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 68917139
methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 6537969
methyl 2-[2-(6-chloropyrazin-2-yl)oxyphenyl]-3-methoxyprop-2-enoate
CID 54220011
methyl 3-methoxy-2-[2-[(4-phenoxy-1,3,5-triazin-2-yl)oxy]phenyl]prop-2-enoate
CID 54201537
methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate
CID 66620695
methyl 2-[2-[6-(2-formamidophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 91090038
methyl (E)-2-[2-[6-(2-cyano-3,4,5,6-tetradeuteriophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 71313610
methyl 2-[2-(3-anilinophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 54157261

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate (CID 14421305) is methyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1Oc1ncc([N+](=O)[O-])s1.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate?
The InChIKey is YFHWLDLFCLFGOG-CSKARUKUSA-N. The full InChI is InChI=1S/C14H12N2O6S/c1-20-8-10(13(17)21-2)9-5-3-4-6-11(9)22-14-15-7-12(23-14)16(18)19/h3-8H,1-2H3/b10-8+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate has a molecular weight of 336.33 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 14421305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).