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

C17H11Cl2N3O3S — CID 1113555

IUPACN-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11Cl2N3O3S/c18-14-3-1-2-11(15(14)19)8-13-9-20-17(26-13)21-16(23)10-4-6-12(7-5-10)22(24)25/h1-7,9H,8H2,(H,20,21,23)
InChIKeyBXPBRMJJJFUKLE-UHFFFAOYSA-N
MW408.27 g/mol
LogP5.20
Rot. Bonds5

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

N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide (PubChem CID 1113555) has the molecular formula C17H11Cl2N3O3S and a molecular weight of 408.27 g/mol. Its IUPAC name is N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
PubChem CID1113555
Molecular FormulaC17H11Cl2N3O3S
Molecular Weight408.27 g/mol
Exact Mass406.99
IUPAC NameN-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11Cl2N3O3S/c18-14-3-1-2-11(15(14)19)8-13-9-20-17(26-13)21-16(23)10-4-6-12(7-5-10)22(24)25/h1-7,9H,8H2,(H,20,21,23)
InChIKeyBXPBRMJJJFUKLE-UHFFFAOYSA-N
XLogP5.20
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.27
LogP ≤ 55.20
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-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide (CID 1113555) is N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide is O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide?
The InChIKey is BXPBRMJJJFUKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O3S/c18-14-3-1-2-11(15(14)19)8-13-9-20-17(26-13)21-16(23)10-4-6-12(7-5-10)22(24)25/h1-7,9H,8H2,(H,20,21,23).
What are the key properties of N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide?
N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide has a molecular weight of 408.27 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 1113555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).