N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide

C22H22ClN3O3S — CID 141338934

IUPACN-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nc(C(C)(C)C)c(Cc3ccccc3Cl)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H22ClN3O3S/c1-13-15(9-7-11-17(13)26(28)29)20(27)25-21-24-19(22(2,3)4)18(30-21)12-14-8-5-6-10-16(14)23/h5-11H,12H2,1-4H3,(H,24,25,27)
InChIKeyVJUHPDOZUHBKSD-UHFFFAOYSA-N
MW443.96 g/mol
LogP6.15
Rot. Bonds5

About N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide

N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide (PubChem CID 141338934) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
PubChem CID141338934
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC NameN-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nc(C(C)(C)C)c(Cc3ccccc3Cl)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H22ClN3O3S/c1-13-15(9-7-11-17(13)26(28)29)20(27)25-21-24-19(22(2,3)4)18(30-21)12-14-8-5-6-10-16(14)23/h5-11H,12H2,1-4H3,(H,24,25,27)
InChIKeyVJUHPDOZUHBKSD-UHFFFAOYSA-N
XLogP6.15
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.96
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide (CID 141338934) is N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2nc(C(C)(C)C)c(Cc3ccccc3Cl)s2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is VJUHPDOZUHBKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-13-15(9-7-11-17(13)26(28)29)20(27)25-21-24-19(22(2,3)4)18(30-21)12-14-8-5-6-10-16(14)23/h5-11H,12H2,1-4H3,(H,24,25,27).
What are the key properties of N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide?
N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 443.96 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 141338934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).