(Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C22H20FN3OS — CID 7087874

IUPAC(Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCCCOc1cccc(N/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)c1
InChIInChI=1S/C22H20FN3OS/c1-2-3-11-27-20-6-4-5-19(12-20)25-14-17(13-24)22-26-21(15-28-22)16-7-9-18(23)10-8-16/h4-10,12,14-15,25H,2-3,11H2,1H3/b17-14-
InChIKeySEGSELAOJHRTKC-VKAVYKQESA-N
MW393.49 g/mol
LogP6.10
Rot. Bonds8

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

(Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 7087874) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is (Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID7087874
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name(Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCCCOc1cccc(N/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)c1
InChIInChI=1S/C22H20FN3OS/c1-2-3-11-27-20-6-4-5-19(12-20)25-14-17(13-24)22-26-21(15-28-22)16-7-9-18(23)10-8-16/h4-10,12,14-15,25H,2-3,11H2,1H3/b17-14-
InChIKeySEGSELAOJHRTKC-VKAVYKQESA-N
XLogP6.10
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 2253269
(Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253385
3-(3-fluoroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223317
(Z)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 18558422
(E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6284113
2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-butoxyanilino)prop-2-enenitrile
CID 3839476
3-(3,4-dimethoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3728054
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 6018890
3-(3-butoxyanilino)-2-[4-(6-nitro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3313742
(Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7113547
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile
CID 3737183
(Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 27559043

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 7087874) is (Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCCCOc1cccc(N/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)c1.
What is the InChIKey of (Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is SEGSELAOJHRTKC-VKAVYKQESA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-2-3-11-27-20-6-4-5-19(12-20)25-14-17(13-24)22-26-21(15-28-22)16-7-9-18(23)10-8-16/h4-10,12,14-15,25H,2-3,11H2,1H3/b17-14-.
What are the key properties of (Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 393.49 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-butoxyanilino)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 7087874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).