N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide

C18H15N3O5S — CID 2676594

IUPACN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C18H15N3O5S/c1-25-13-7-8-16(26-2)14(9-13)15-10-27-18(19-15)20-17(22)11-3-5-12(6-4-11)21(23)24/h3-10H,1-2H3,(H,19,20,22)
InChIKeyCJWIJSBEYYFCSR-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.99
Rot. Bonds6

About N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide

N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide (PubChem CID 2676594) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
PubChem CID2676594
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC NameN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C18H15N3O5S/c1-25-13-7-8-16(26-2)14(9-13)15-10-27-18(19-15)20-17(22)11-3-5-12(6-4-11)21(23)24/h3-10H,1-2H3,(H,19,20,22)
InChIKeyCJWIJSBEYYFCSR-UHFFFAOYSA-N
XLogP3.99
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.99
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-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide (CID 2676594) is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide is COc1ccc(OC)c(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)c1.
What is the InChIKey of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The InChIKey is CJWIJSBEYYFCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-25-13-7-8-16(26-2)14(9-13)15-10-27-18(19-15)20-17(22)11-3-5-12(6-4-11)21(23)24/h3-10H,1-2H3,(H,19,20,22).
What are the key properties of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide has a molecular weight of 385.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 2676594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).