3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C19H13FN4O3S — CID 3811877

IUPAC3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(-c2csc(C(C#N)=CNc3ccc(F)cc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C19H13FN4O3S/c1-27-15-5-2-12(3-6-15)17-11-28-19(23-17)13(9-21)10-22-16-7-4-14(20)8-18(16)24(25)26/h2-8,10-11,22H,1H3
InChIKeyBQIKJILJERHAJA-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.84
Rot. Bonds6

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

3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3811877) has the molecular formula C19H13FN4O3S and a molecular weight of 396.40 g/mol. Its IUPAC name is 3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID3811877
Molecular FormulaC19H13FN4O3S
Molecular Weight396.40 g/mol
Exact Mass396.07
IUPAC Name3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(-c2csc(C(C#N)=CNc3ccc(F)cc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C19H13FN4O3S/c1-27-15-5-2-12(3-6-15)17-11-28-19(23-17)13(9-21)10-22-16-7-4-14(20)8-18(16)24(25)26/h2-8,10-11,22H,1H3
InChIKeyBQIKJILJERHAJA-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

2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
CID 3842926
(E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6272402
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
CID 3716146
3-(4-fluoro-2-nitroanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4202223
3-(3-fluoroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223317
(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile
CID 51399845
(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile
CID 6149354
(E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2856066
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitroanilino)prop-2-enenitrile
CID 4050480
3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3811561
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile
CID 828382
(E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 51045231

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3811877) is 3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1ccc(-c2csc(C(C#N)=CNc3ccc(F)cc3[N+](=O)[O-])n2)cc1.
What is the InChIKey of 3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is BQIKJILJERHAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O3S/c1-27-15-5-2-12(3-6-15)17-11-28-19(23-17)13(9-21)10-22-16-7-4-14(20)8-18(16)24(25)26/h2-8,10-11,22H,1H3.
What are the key properties of 3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]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 3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3811877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).