(Z)-1-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine

C23H24F2N6OS — CID 143894785

IUPAC(Z)-1-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2csc(N3CCOCC3)n2)[nH]1)N1CCCC1c1cc(F)ccc1F
InChIInChI=1S/C23H24F2N6OS/c24-15-3-4-17(25)16(12-15)20-2-1-7-31(20)21(26)5-6-22-27-13-18(28-22)19-14-33-23(29-19)30-8-10-32-11-9-30/h3-6,12-14,20,26H,1-2,7-11H2,(H,27,28)/b6-5-,26-21-
InChIKeyQAQISBCWKVPBGD-ZAOJKXBZSA-N
MW470.55 g/mol
LogP4.48
Rot. Bonds5

About (Z)-1-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine

(Z)-1-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine (PubChem CID 143894785) has the molecular formula C23H24F2N6OS and a molecular weight of 470.55 g/mol. Its IUPAC name is (Z)-1-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name(Z)-1-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine
PubChem CID143894785
Molecular FormulaC23H24F2N6OS
Molecular Weight470.55 g/mol
Exact Mass470.17
IUPAC Name(Z)-1-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2csc(N3CCOCC3)n2)[nH]1)N1CCCC1c1cc(F)ccc1F
InChIInChI=1S/C23H24F2N6OS/c24-15-3-4-17(25)16(12-15)20-2-1-7-31(20)21(26)5-6-22-27-13-18(28-22)19-14-33-23(29-19)30-8-10-32-11-9-30/h3-6,12-14,20,26H,1-2,7-11H2,(H,27,28)/b6-5-,26-21-
InChIKeyQAQISBCWKVPBGD-ZAOJKXBZSA-N
XLogP4.48
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine?
The IUPAC name of (Z)-1-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine (CID 143894785) is (Z)-1-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine.
What is the SMILES notation for (Z)-1-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine?
The canonical SMILES for (Z)-1-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine is [H]/N=C(/C=C\c1ncc(-c2csc(N3CCOCC3)n2)[nH]1)N1CCCC1c1cc(F)ccc1F.
What is the InChIKey of (Z)-1-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine?
The InChIKey is QAQISBCWKVPBGD-ZAOJKXBZSA-N. The full InChI is InChI=1S/C23H24F2N6OS/c24-15-3-4-17(25)16(12-15)20-2-1-7-31(20)21(26)5-6-22-27-13-18(28-22)19-14-33-23(29-19)30-8-10-32-11-9-30/h3-6,12-14,20,26H,1-2,7-11H2,(H,27,28)/b6-5-,26-21-.
What are the key properties of (Z)-1-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine?
(Z)-1-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine has a molecular weight of 470.55 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1H-imidazol-2-yl]prop-2-en-1-imine is sourced from PubChem (CID 143894785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).