(E)-3-(2-methoxy-4-nitroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C20H16N4O3S — CID 2856059

IUPAC(E)-3-(2-methoxy-4-nitroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1cc([N+](=O)[O-])ccc1N/C=C(\C#N)c1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C20H16N4O3S/c1-13-3-5-14(6-4-13)18-12-28-20(23-18)15(10-21)11-22-17-8-7-16(24(25)26)9-19(17)27-2/h3-9,11-12,22H,1-2H3/b15-11+
InChIKeyNUIHREOIWCDRRG-RVDMUPIBSA-N
MW392.44 g/mol
LogP5.01
Rot. Bonds6

About (E)-3-(2-methoxy-4-nitroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(2-methoxy-4-nitroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2856059) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is (E)-3-(2-methoxy-4-nitroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-methoxy-4-nitroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID2856059
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name(E)-3-(2-methoxy-4-nitroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1cc([N+](=O)[O-])ccc1N/C=C(\C#N)c1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C20H16N4O3S/c1-13-3-5-14(6-4-13)18-12-28-20(23-18)15(10-21)11-22-17-8-7-16(24(25)26)9-19(17)27-2/h3-9,11-12,22H,1-2H3/b15-11+
InChIKeyNUIHREOIWCDRRG-RVDMUPIBSA-N
XLogP5.01
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 (E)-3-(2-methoxy-4-nitroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(2-methoxy-4-nitroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2856059) is (E)-3-(2-methoxy-4-nitroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-methoxy-4-nitroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-methoxy-4-nitroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cc([N+](=O)[O-])ccc1N/C=C(\C#N)c1nc(-c2ccc(C)cc2)cs1.
What is the InChIKey of (E)-3-(2-methoxy-4-nitroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is NUIHREOIWCDRRG-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-13-3-5-14(6-4-13)18-12-28-20(23-18)15(10-21)11-22-17-8-7-16(24(25)26)9-19(17)27-2/h3-9,11-12,22H,1-2H3/b15-11+.
What are the key properties of (E)-3-(2-methoxy-4-nitroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(2-methoxy-4-nitroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 392.44 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxy-4-nitroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2856059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).