N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

C26H25N3O4S2 — CID 146592944

IUPACN-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
SMILESCCc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H25N3O4S2/c1-5-16-6-8-17(9-7-16)22-24(33-19-12-10-18(11-13-19)26(2,3)4)35-25(27-22)28-23(30)20-14-15-21(34-20)29(31)32/h6-15H,5H2,1-4H3,(H,27,28,30)
InChIKeyCUZUIGDSNWJAQC-UHFFFAOYSA-N
MW507.64 g/mol
LogP7.68
Rot. Bonds7

About N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 146592944) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
PubChem CID146592944
Molecular FormulaC26H25N3O4S2
Molecular Weight507.64 g/mol
Exact Mass507.13
IUPAC NameN-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
SMILESCCc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H25N3O4S2/c1-5-16-6-8-17(9-7-16)22-24(33-19-12-10-18(11-13-19)26(2,3)4)35-25(27-22)28-23(30)20-14-15-21(34-20)29(31)32/h6-15H,5H2,1-4H3,(H,27,28,30)
InChIKeyCUZUIGDSNWJAQC-UHFFFAOYSA-N
XLogP7.68
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 57.68
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 146592944) is N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is CCc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The InChIKey is CUZUIGDSNWJAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-5-16-6-8-17(9-7-16)22-24(33-19-12-10-18(11-13-19)26(2,3)4)35-25(27-22)28-23(30)20-14-15-21(34-20)29(31)32/h6-15H,5H2,1-4H3,(H,27,28,30).
What are the key properties of N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 7.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 146592944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).