2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide

C23H15Cl3N2OS — CID 108738492

IUPAC2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(-c2nc(-c3ccccc3)cs2)c1)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C23H15Cl3N2OS/c24-17-9-10-18(25)21(26)20(17)22(29)27-12-14-5-4-8-16(11-14)23-28-19(13-30-23)15-6-2-1-3-7-15/h1-11,13H,12H2,(H,27,29)
InChIKeyILEQQFLXWNXIJF-UHFFFAOYSA-N
MW473.81 g/mol
LogP7.37
Rot. Bonds5

About 2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide

2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide (PubChem CID 108738492) has the molecular formula C23H15Cl3N2OS and a molecular weight of 473.81 g/mol. Its IUPAC name is 2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
PubChem CID108738492
Molecular FormulaC23H15Cl3N2OS
Molecular Weight473.81 g/mol
Exact Mass472.00
IUPAC Name2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(-c2nc(-c3ccccc3)cs2)c1)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C23H15Cl3N2OS/c24-17-9-10-18(25)21(26)20(17)22(29)27-12-14-5-4-8-16(11-14)23-28-19(13-30-23)15-6-2-1-3-7-15/h1-11,13H,12H2,(H,27,29)
InChIKeyILEQQFLXWNXIJF-UHFFFAOYSA-N
XLogP7.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.81
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]naphthalene-1-carboxamide
CID 108761369
N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]furan-2-carboxamide
CID 54774064
5-bromo-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]furan-2-carboxamide
CID 108761306
4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774026
ethyl N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate
CID 108738545
2-(2-methoxyethoxy)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108738527
4-oxo-4-phenyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide
CID 108738568
3-methyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 54773936
2,6-dimethoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 108762322
5-oxo-5-phenyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pentanamide
CID 108738573
5-methyl-1-phenyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 108738561
2-cyclohexyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108761273

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide?
The IUPAC name of 2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide (CID 108738492) is 2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide?
The canonical SMILES for 2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide is O=C(NCc1cccc(-c2nc(-c3ccccc3)cs2)c1)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide?
The InChIKey is ILEQQFLXWNXIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3N2OS/c24-17-9-10-18(25)21(26)20(17)22(29)27-12-14-5-4-8-16(11-14)23-28-19(13-30-23)15-6-2-1-3-7-15/h1-11,13H,12H2,(H,27,29).
What are the key properties of 2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide?
2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide has a molecular weight of 473.81 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 108738492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).