[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate

C21H20N2O5S — CID 7785923

IUPAC[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCc2csc(-c3ccc(C(C)C)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O5S/c1-13(2)14-4-6-15(7-5-14)20-22-17(12-29-20)11-28-21(24)16-8-9-19(27-3)18(10-16)23(25)26/h4-10,12-13H,11H2,1-3H3
InChIKeyLCZDNMSLBYPCNG-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.21
Rot. Bonds7

About [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate

[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate (PubChem CID 7785923) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
PubChem CID7785923
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCc2csc(-c3ccc(C(C)C)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O5S/c1-13(2)14-4-6-15(7-5-14)20-22-17(12-29-20)11-28-21(24)16-8-9-19(27-3)18(10-16)23(25)26/h4-10,12-13H,11H2,1-3H3
InChIKeyLCZDNMSLBYPCNG-UHFFFAOYSA-N
XLogP5.21
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708451
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate
CID 7794310
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate
CID 7785817
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866808
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 7257413
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9390927
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-2-carboxylate
CID 7697717
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate
CID 7234387
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866611
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3,4-dimethoxybenzoate
CID 8649074

Frequently Asked Questions

What is the IUPAC name of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate (CID 7785923) is [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCc2csc(-c3ccc(C(C)C)cc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate?
The InChIKey is LCZDNMSLBYPCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-13(2)14-4-6-15(7-5-14)20-22-17(12-29-20)11-28-21(24)16-8-9-19(27-3)18(10-16)23(25)26/h4-10,12-13H,11H2,1-3H3.
What are the key properties of [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate?
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate has a molecular weight of 412.47 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 7785923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).