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

C17H11Cl3N2OS — CID 987683

IUPAC2-chloro-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1)c1ccccc1Cl
InChIInChI=1S/C17H11Cl3N2OS/c18-13-4-2-1-3-12(13)16(23)22-17-21-9-11(24-17)7-10-5-6-14(19)15(20)8-10/h1-6,8-9H,7H2,(H,21,22,23)
InChIKeyKNTQNHXXWMEMMU-UHFFFAOYSA-N
MW397.71 g/mol
LogP5.95
Rot. Bonds4

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

2-chloro-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 987683) has the molecular formula C17H11Cl3N2OS and a molecular weight of 397.71 g/mol. Its IUPAC name is 2-chloro-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID987683
Molecular FormulaC17H11Cl3N2OS
Molecular Weight397.71 g/mol
Exact Mass395.97
IUPAC Name2-chloro-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1)c1ccccc1Cl
InChIInChI=1S/C17H11Cl3N2OS/c18-13-4-2-1-3-12(13)16(23)22-17-21-9-11(24-17)7-10-5-6-14(19)15(20)8-10/h1-6,8-9H,7H2,(H,21,22,23)
InChIKeyKNTQNHXXWMEMMU-UHFFFAOYSA-N
XLogP5.95
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.71
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide (CID 987683) is 2-chloro-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is KNTQNHXXWMEMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N2OS/c18-13-4-2-1-3-12(13)16(23)22-17-21-9-11(24-17)7-10-5-6-14(19)15(20)8-10/h1-6,8-9H,7H2,(H,21,22,23).
What are the key properties of 2-chloro-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
2-chloro-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 397.71 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 987683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).