1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one

C22H20N2O4S — CID 57399993

IUPAC1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(C)c1C
InChIInChI=1S/C22H20N2O4S/c1-13(2)22(25)18-9-10-20(15(4)14(18)3)28-11-21-23-19(12-29-21)16-5-7-17(8-6-16)24(26)27/h5-10,12H,1,11H2,2-4H3
InChIKeyBCKFZUOXTURQGD-UHFFFAOYSA-N
MW408.48 g/mol
LogP5.67
Rot. Bonds7

About 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one

1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one (PubChem CID 57399993) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one
PubChem CID57399993
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(C)c1C
InChIInChI=1S/C22H20N2O4S/c1-13(2)22(25)18-9-10-20(15(4)14(18)3)28-11-21-23-19(12-29-21)16-5-7-17(8-6-16)24(26)27/h5-10,12H,1,11H2,2-4H3
InChIKeyBCKFZUOXTURQGD-UHFFFAOYSA-N
XLogP5.67
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one (CID 57399993) is 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(C)c1C.
What is the InChIKey of 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one?
The InChIKey is BCKFZUOXTURQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-13(2)22(25)18-9-10-20(15(4)14(18)3)28-11-21-23-19(12-29-21)16-5-7-17(8-6-16)24(26)27/h5-10,12H,1,11H2,2-4H3.
What are the key properties of 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one?
1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 408.48 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dimethyl-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 57399993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).