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

C19H13FN4O3S — CID 3270080

IUPAC2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
SMILESCOc1ccc(NC=C(C#N)c2nc(-c3ccc(F)cc3)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H13FN4O3S/c1-27-15-6-7-16(18(8-15)24(25)26)22-10-13(9-21)19-23-17(11-28-19)12-2-4-14(20)5-3-12/h2-8,10-11,22H,1H3
InChIKeyBDWONAOHWQYQPT-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.84
Rot. Bonds6

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

2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile (PubChem CID 3270080) has the molecular formula C19H13FN4O3S and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
PubChem CID3270080
Molecular FormulaC19H13FN4O3S
Molecular Weight396.40 g/mol
Exact Mass396.07
IUPAC Name2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
SMILESCOc1ccc(NC=C(C#N)c2nc(-c3ccc(F)cc3)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H13FN4O3S/c1-27-15-6-7-16(18(8-15)24(25)26)22-10-13(9-21)19-23-17(11-28-19)12-2-4-14(20)5-3-12/h2-8,10-11,22H,1H3
InChIKeyBDWONAOHWQYQPT-UHFFFAOYSA-N
XLogP4.84
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.84
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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Related Compounds

(E)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1358222
(Z)-3-(2,5-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1910346
(2E)-3-[(2-methoxyphenyl)amino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1352111
(E)-2-(4-(3,4-dimethoxyphenyl)thiazol-2-yl)-3-((4-fluoro-3-nitrophenyl)amino)acrylonitrile
CID 6019196
(E)-3-((2-methoxyphenyl)amino)-2-(4-(4-nitrophenyl)thiazol-2-yl)acrylonitrile
CID 1352334
(2E)-3-[(3-methoxyphenyl)amino]-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1352567
(2E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[(3-nitrophenyl)amino]prop-2-enenitrile
CID 1602638
(E)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
CID 2253166
Cambridge id 5619306
CID 2856059
(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile
CID 2856087
(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile
CID 2856321
Cambridge id 5625193
CID 2856479

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile?
The IUPAC name of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile (CID 3270080) is 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile?
The canonical SMILES for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile is COc1ccc(NC=C(C#N)c2nc(-c3ccc(F)cc3)cs2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile?
The InChIKey is BDWONAOHWQYQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O3S/c1-27-15-6-7-16(18(8-15)24(25)26)22-10-13(9-21)19-23-17(11-28-19)12-2-4-14(20)5-3-12/h2-8,10-11,22H,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile?
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile has a molecular weight of 396.40 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile is sourced from PubChem (CID 3270080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).