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

C20H15ClN2O4S — CID 57393068

IUPAC1-[2-chloro-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)cc1Cl
InChIInChI=1S/C20H15ClN2O4S/c1-12(2)20(24)16-8-7-15(9-17(16)21)27-10-19-22-18(11-28-19)13-3-5-14(6-4-13)23(25)26/h3-9,11H,1,10H2,2H3
InChIKeyLCQGRDZOJFYDEK-UHFFFAOYSA-N
MW414.87 g/mol
LogP5.71
Rot. Bonds7

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

1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one (PubChem CID 57393068) has the molecular formula C20H15ClN2O4S and a molecular weight of 414.87 g/mol. Its IUPAC name is 1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one
PubChem CID57393068
Molecular FormulaC20H15ClN2O4S
Molecular Weight414.87 g/mol
Exact Mass414.04
IUPAC Name1-[2-chloro-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)cc1Cl
InChIInChI=1S/C20H15ClN2O4S/c1-12(2)20(24)16-8-7-15(9-17(16)21)27-10-19-22-18(11-28-19)13-3-5-14(6-4-13)23(25)26/h3-9,11H,1,10H2,2H3
InChIKeyLCQGRDZOJFYDEK-UHFFFAOYSA-N
XLogP5.71
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.87
LogP ≤ 55.71
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-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one (CID 57393068) is 1-[2-chloro-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-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2-chloro-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)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one?
The InChIKey is LCQGRDZOJFYDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4S/c1-12(2)20(24)16-8-7-15(9-17(16)21)27-10-19-22-18(11-28-19)13-3-5-14(6-4-13)23(25)26/h3-9,11H,1,10H2,2H3.
What are the key properties of 1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one?
1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 414.87 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 57393068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).