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

C14H15ClFN3OS2 — CID 162630302

IUPAC2-chloro-6-fluoro-3-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(F)c(C(=O)Nc2nnc(SCC(C)C)s2)c1Cl
InChIInChI=1S/C14H15ClFN3OS2/c1-7(2)6-21-14-19-18-13(22-14)17-12(20)10-9(16)5-4-8(3)11(10)15/h4-5,7H,6H2,1-3H3,(H,17,18,20)
InChIKeyBKLKZUXYBDTYAB-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.64
Rot. Bonds5

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

2-chloro-6-fluoro-3-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 162630302) has the molecular formula C14H15ClFN3OS2 and a molecular weight of 359.88 g/mol. Its IUPAC name is 2-chloro-6-fluoro-3-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-3-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID162630302
Molecular FormulaC14H15ClFN3OS2
Molecular Weight359.88 g/mol
Exact Mass359.03
IUPAC Name2-chloro-6-fluoro-3-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(F)c(C(=O)Nc2nnc(SCC(C)C)s2)c1Cl
InChIInChI=1S/C14H15ClFN3OS2/c1-7(2)6-21-14-19-18-13(22-14)17-12(20)10-9(16)5-4-8(3)11(10)15/h4-5,7H,6H2,1-3H3,(H,17,18,20)
InChIKeyBKLKZUXYBDTYAB-UHFFFAOYSA-N
XLogP4.64
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100530148
(2R)-2-(4-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100584231
4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100763253
3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100527445
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 44957849
4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100701826
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1311263
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100633461
2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133210191
(2S)-2-(2,5-dimethylphenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100584148
2-(4-fluorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133184293
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 2079801

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-3-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-3-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 162630302) is 2-chloro-6-fluoro-3-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-3-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-3-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(F)c(C(=O)Nc2nnc(SCC(C)C)s2)c1Cl.
What is the InChIKey of 2-chloro-6-fluoro-3-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is BKLKZUXYBDTYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3OS2/c1-7(2)6-21-14-19-18-13(22-14)17-12(20)10-9(16)5-4-8(3)11(10)15/h4-5,7H,6H2,1-3H3,(H,17,18,20).
What are the key properties of 2-chloro-6-fluoro-3-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-6-fluoro-3-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 359.88 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-3-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 162630302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).