2-chloro-6-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C16H11ClFN3OS — CID 3282564

IUPAC2-chloro-6-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(-c2nnc(NC(=O)c3c(F)cccc3Cl)s2)cc1
InChIInChI=1S/C16H11ClFN3OS/c1-9-5-7-10(8-6-9)15-20-21-16(23-15)19-14(22)13-11(17)3-2-4-12(13)18/h2-8H,1H3,(H,19,21,22)
InChIKeyLQRXKQJPEGTNJL-UHFFFAOYSA-N
MW347.80 g/mol
LogP4.56
Rot. Bonds3

About 2-chloro-6-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-6-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3282564) has the molecular formula C16H11ClFN3OS and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID3282564
Molecular FormulaC16H11ClFN3OS
Molecular Weight347.80 g/mol
Exact Mass347.03
IUPAC Name2-chloro-6-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(-c2nnc(NC(=O)c3c(F)cccc3Cl)s2)cc1
InChIInChI=1S/C16H11ClFN3OS/c1-9-5-7-10(8-6-9)15-20-21-16(23-15)19-14(22)13-11(17)3-2-4-12(13)18/h2-8H,1H3,(H,19,21,22)
InChIKeyLQRXKQJPEGTNJL-UHFFFAOYSA-N
XLogP4.56
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 3282564) is 2-chloro-6-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(-c2nnc(NC(=O)c3c(F)cccc3Cl)s2)cc1.
What is the InChIKey of 2-chloro-6-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is LQRXKQJPEGTNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3OS/c1-9-5-7-10(8-6-9)15-20-21-16(23-15)19-14(22)13-11(17)3-2-4-12(13)18/h2-8H,1H3,(H,19,21,22).
What are the key properties of 2-chloro-6-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-6-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 347.80 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3282564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).