(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine

C21H18F2N4O5S — CID 6903192

IUPAC(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
SMILESCC(C)/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C21H18F2N4O5S/c1-12(2)25-21-26(17(10-33-21)13-3-5-15(6-4-13)32-20(22)23)24-9-14-7-18-19(31-11-30-18)8-16(14)27(28)29/h3-10,12,20H,11H2,1-2H3/b24-9+,25-21-
InChIKeyMSCADKSFLQXFEZ-IGHXUREHSA-N
MW476.46 g/mol
LogP4.65
Rot. Bonds7

About (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine

(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine (PubChem CID 6903192) has the molecular formula C21H18F2N4O5S and a molecular weight of 476.46 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
PubChem CID6903192
Molecular FormulaC21H18F2N4O5S
Molecular Weight476.46 g/mol
Exact Mass476.10
IUPAC Name(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
SMILESCC(C)/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C21H18F2N4O5S/c1-12(2)25-21-26(17(10-33-21)13-3-5-15(6-4-13)32-20(22)23)24-9-14-7-18-19(31-11-30-18)8-16(14)27(28)29/h3-10,12,20H,11H2,1-2H3/b24-9+,25-21-
InChIKeyMSCADKSFLQXFEZ-IGHXUREHSA-N
XLogP4.65
TPSA100.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine (CID 6903192) is (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine is CC(C)/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?
The InChIKey is MSCADKSFLQXFEZ-IGHXUREHSA-N. The full InChI is InChI=1S/C21H18F2N4O5S/c1-12(2)25-21-26(17(10-33-21)13-3-5-15(6-4-13)32-20(22)23)24-9-14-7-18-19(31-11-30-18)8-16(14)27(28)29/h3-10,12,20H,11H2,1-2H3/b24-9+,25-21-.
What are the key properties of (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine has a molecular weight of 476.46 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 6903192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).