1-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole

C34H39ClN2O3S — CID 161140306

IUPAC1-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole
SMILESCC(C)(C)c1ccc(C(=O)CCl)cc1.Cc1cc([N+](=O)[O-])c(C)cc1Cc1nc(-c2ccc(C(C)(C)C)cc2)cs1
InChIInChI=1S/C22H24N2O2S.C12H15ClO/c1-14-11-20(24(25)26)15(2)10-17(14)12-21-23-19(13-27-21)16-6-8-18(9-7-16)22(3,4)5;1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h6-11,13H,12H2,1-5H3;4-7H,8H2,1-3H3
InChIKeyUNIVQLMXHJRKIC-UHFFFAOYSA-N
MW591.22 g/mol
LogP9.63
Rot. Bonds6

About 1-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole

1-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole (PubChem CID 161140306) has the molecular formula C34H39ClN2O3S and a molecular weight of 591.22 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole
PubChem CID161140306
Molecular FormulaC34H39ClN2O3S
Molecular Weight591.22 g/mol
Exact Mass590.24
IUPAC Name1-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole
SMILESCC(C)(C)c1ccc(C(=O)CCl)cc1.Cc1cc([N+](=O)[O-])c(C)cc1Cc1nc(-c2ccc(C(C)(C)C)cc2)cs1
InChIInChI=1S/C22H24N2O2S.C12H15ClO/c1-14-11-20(24(25)26)15(2)10-17(14)12-21-23-19(13-27-21)16-6-8-18(9-7-16)22(3,4)5;1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h6-11,13H,12H2,1-5H3;4-7H,8H2,1-3H3
InChIKeyUNIVQLMXHJRKIC-UHFFFAOYSA-N
XLogP9.63
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.22
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole?
The IUPAC name of 1-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole (CID 161140306) is 1-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole is CC(C)(C)c1ccc(C(=O)CCl)cc1.Cc1cc([N+](=O)[O-])c(C)cc1Cc1nc(-c2ccc(C(C)(C)C)cc2)cs1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole?
The InChIKey is UNIVQLMXHJRKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S.C12H15ClO/c1-14-11-20(24(25)26)15(2)10-17(14)12-21-23-19(13-27-21)16-6-8-18(9-7-16)22(3,4)5;1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h6-11,13H,12H2,1-5H3;4-7H,8H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole?
1-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole has a molecular weight of 591.22 g/mol, XLogP of 9.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-chloroethanone;4-(4-tert-butylphenyl)-2-[(2,5-dimethyl-4-nitrophenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 161140306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).