(4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate

C20H16N2O5S — CID 43038610

IUPAC(4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
SMILESCc1nc(COc2ccccc2/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C20H16N2O5S/c1-14-21-16(13-28-14)12-26-19-5-3-2-4-15(19)6-11-20(23)27-18-9-7-17(8-10-18)22(24)25/h2-11,13H,12H2,1H3/b11-6+
InChIKeyITELXCMZAZWFSX-IZZDOVSWSA-N
MW396.42 g/mol
LogP4.56
Rot. Bonds7

About (4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate

(4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate (PubChem CID 43038610) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is (4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
PubChem CID43038610
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name(4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
SMILESCc1nc(COc2ccccc2/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C20H16N2O5S/c1-14-21-16(13-28-14)12-26-19-5-3-2-4-15(19)6-11-20(23)27-18-9-7-17(8-10-18)22(24)25/h2-11,13H,12H2,1H3/b11-6+
InChIKeyITELXCMZAZWFSX-IZZDOVSWSA-N
XLogP4.56
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.56
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of (4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate (CID 43038610) is (4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for (4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate is Cc1nc(COc2ccccc2/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of (4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
The InChIKey is ITELXCMZAZWFSX-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-14-21-16(13-28-14)12-26-19-5-3-2-4-15(19)6-11-20(23)27-18-9-7-17(8-10-18)22(24)25/h2-11,13H,12H2,1H3/b11-6+.
What are the key properties of (4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?
(4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate has a molecular weight of 396.42 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 43038610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).