2-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide

C13H13N3O3S3 — CID 2669087

IUPAC2-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=O)CSc1nnc(SC)s1
InChIInChI=1S/C13H13N3O3S3/c1-19-9-6-4-3-5-8(9)11(18)14-10(17)7-21-13-16-15-12(20-2)22-13/h3-6H,7H2,1-2H3,(H,14,17,18)
InChIKeyOUBMKYKTCTWMKW-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.32
Rot. Bonds6

About 2-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide

2-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide (PubChem CID 2669087) has the molecular formula C13H13N3O3S3 and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide
PubChem CID2669087
Molecular FormulaC13H13N3O3S3
Molecular Weight355.47 g/mol
Exact Mass355.01
IUPAC Name2-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=O)CSc1nnc(SC)s1
InChIInChI=1S/C13H13N3O3S3/c1-19-9-6-4-3-5-8(9)11(18)14-10(17)7-21-13-16-15-12(20-2)22-13/h3-6H,7H2,1-2H3,(H,14,17,18)
InChIKeyOUBMKYKTCTWMKW-UHFFFAOYSA-N
XLogP2.32
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide?
The IUPAC name of 2-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide (CID 2669087) is 2-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide?
The canonical SMILES for 2-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide is COc1ccccc1C(=O)NC(=O)CSc1nnc(SC)s1.
What is the InChIKey of 2-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide?
The InChIKey is OUBMKYKTCTWMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S3/c1-19-9-6-4-3-5-8(9)11(18)14-10(17)7-21-13-16-15-12(20-2)22-13/h3-6H,7H2,1-2H3,(H,14,17,18).
What are the key properties of 2-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide?
2-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide has a molecular weight of 355.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzamide is sourced from PubChem (CID 2669087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).