(E)-3-(3-methoxyanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C19H14N4O3S — CID 1352567

IUPAC(E)-3-(3-methoxyanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1cccc(N/C=C(\C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1
InChIInChI=1S/C19H14N4O3S/c1-26-17-4-2-3-15(9-17)21-11-14(10-20)19-22-18(12-27-19)13-5-7-16(8-6-13)23(24)25/h2-9,11-12,21H,1H3/b14-11+
InChIKeyKPONOMILJJWFEO-SDNWHVSQSA-N
MW378.41 g/mol
LogP4.70
Rot. Bonds6

About (E)-3-(3-methoxyanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(3-methoxyanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 1352567) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is (E)-3-(3-methoxyanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-methoxyanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID1352567
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC Name(E)-3-(3-methoxyanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1cccc(N/C=C(\C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1
InChIInChI=1S/C19H14N4O3S/c1-26-17-4-2-3-15(9-17)21-11-14(10-20)19-22-18(12-27-19)13-5-7-16(8-6-13)23(24)25/h2-9,11-12,21H,1H3/b14-11+
InChIKeyKPONOMILJJWFEO-SDNWHVSQSA-N
XLogP4.70
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.70
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-(3-methoxyanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(3-methoxyanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 1352567) is (E)-3-(3-methoxyanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-methoxyanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-methoxyanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cccc(N/C=C(\C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1.
What is the InChIKey of (E)-3-(3-methoxyanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is KPONOMILJJWFEO-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H14N4O3S/c1-26-17-4-2-3-15(9-17)21-11-14(10-20)19-22-18(12-27-19)13-5-7-16(8-6-13)23(24)25/h2-9,11-12,21H,1H3/b14-11+.
What are the key properties of (E)-3-(3-methoxyanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(3-methoxyanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 378.41 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 1352567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).