4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine

C22H21FN2OS — CID 139232310

IUPAC4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(C2CC2)c(-c2ccccc2F)s/c1=N\c1ccc(OC)cc1
InChIInChI=1S/C22H21FN2OS/c1-3-14-25-20(15-8-9-15)21(18-6-4-5-7-19(18)23)27-22(25)24-16-10-12-17(26-2)13-11-16/h3-7,10-13,15H,1,8-9,14H2,2H3/b24-22-
InChIKeyMQCRQHDPLCEUHF-GYHWCHFESA-N
MW380.49 g/mol
LogP5.66
Rot. Bonds6

About 4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine

4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 139232310) has the molecular formula C22H21FN2OS and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID139232310
Molecular FormulaC22H21FN2OS
Molecular Weight380.49 g/mol
Exact Mass380.14
IUPAC Name4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(C2CC2)c(-c2ccccc2F)s/c1=N\c1ccc(OC)cc1
InChIInChI=1S/C22H21FN2OS/c1-3-14-25-20(15-8-9-15)21(18-6-4-5-7-19(18)23)27-22(25)24-16-10-12-17(26-2)13-11-16/h3-7,10-13,15H,1,8-9,14H2,2H3/b24-22-
InChIKeyMQCRQHDPLCEUHF-GYHWCHFESA-N
XLogP5.66
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z)-4-(3-fluoro-4-methoxyphenyl)-2-(phenylimino)-1,3-thiazol-3(2H)-yl]ethanol
CID 683363
Diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium
CID 23828108
Methyl 3-(4-methoxyphenyl)imino-2-thia-4-azaspiro[5.5]undecane-4-carbodithioate
CID 44432319
3-ethyl-4-(3-fluoro-4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 693862
N-(3-(3-(Dimethylamino)propyl)-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene)aniline
CID 396118
2-[(2Z)-4-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)imino]-1,3-thiazol-3(2H)-yl]ethanol
CID 1514809
(2Z)-3-benzyl-2-[(4-methoxyphenyl)imino]-1,3-thiazolidin-4-one
CID 1528671
3-[(2Z)-2-[(4-ethoxyphenyl)imino]-4-(4-fluorophenyl)-1,3-thiazol-3(2H)-yl]propan-1-ol
CID 4410921
2-(4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)imino]-1,3-thiazol-3(2H)-yl)ethanol
CID 9549118
2-((2Z)-2-[(4-ethoxyphenyl)imino]-4-phenyl-1,3-thiazol-3(2H)-yl)ethanol hydrobromide
CID 9551314
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-N-(4-methylphenyl)-1,3-thiazolidin-2-imine
CID 155520129
(5Z)-N-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-2-imine
CID 155535728

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine (CID 139232310) is 4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine is C=CCn1c(C2CC2)c(-c2ccccc2F)s/c1=N\c1ccc(OC)cc1.
What is the InChIKey of 4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is MQCRQHDPLCEUHF-GYHWCHFESA-N. The full InChI is InChI=1S/C22H21FN2OS/c1-3-14-25-20(15-8-9-15)21(18-6-4-5-7-19(18)23)27-22(25)24-16-10-12-17(26-2)13-11-16/h3-7,10-13,15H,1,8-9,14H2,2H3/b24-22-.
What are the key properties of 4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine?
4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 380.49 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-(2-fluorophenyl)-N-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 139232310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).