2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole

C16H14ClN3OS2 — CID 60523061

IUPAC2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SCc2cc(Cl)ccc2OCc2cccnc2)s1
InChIInChI=1S/C16H14ClN3OS2/c1-11-19-20-16(23-11)22-10-13-7-14(17)4-5-15(13)21-9-12-3-2-6-18-8-12/h2-8H,9-10H2,1H3
InChIKeyCMFQIWVDPNWHQO-UHFFFAOYSA-N
MW363.90 g/mol
LogP4.77
Rot. Bonds6

About 2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole

2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 60523061) has the molecular formula C16H14ClN3OS2 and a molecular weight of 363.90 g/mol. Its IUPAC name is 2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID60523061
Molecular FormulaC16H14ClN3OS2
Molecular Weight363.90 g/mol
Exact Mass363.03
IUPAC Name2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SCc2cc(Cl)ccc2OCc2cccnc2)s1
InChIInChI=1S/C16H14ClN3OS2/c1-11-19-20-16(23-11)22-10-13-7-14(17)4-5-15(13)21-9-12-3-2-6-18-8-12/h2-8H,9-10H2,1H3
InChIKeyCMFQIWVDPNWHQO-UHFFFAOYSA-N
XLogP4.77
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.90
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-chloro-2-(chloromethyl)phenoxy]methyl]pyridine
CID 39869127
N-[4-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]phenyl]acetamide
CID 55767821
5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 55856978
4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
CID 79583319
N-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 43275372
3-[(2-chloro-4-methylphenoxy)methyl]pyridine
CID 121427496
N-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-(furan-2-yl)-N-(furan-2-ylmethyl)methanamine
CID 60523516
3-[[4-chloro-2-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]methyl]pyridine
CID 86879280
2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl-cyclopropylamino]ethanol
CID 110899734
N-methyl-1-[5-methyl-2-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 63323196
N-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-1-[4-(pyrazol-1-ylmethyl)phenyl]methanamine
CID 34535658
(3R)-1-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-ol
CID 94528472

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole (CID 60523061) is 2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(SCc2cc(Cl)ccc2OCc2cccnc2)s1.
What is the InChIKey of 2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is CMFQIWVDPNWHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS2/c1-11-19-20-16(23-11)22-10-13-7-14(17)4-5-15(13)21-9-12-3-2-6-18-8-12/h2-8H,9-10H2,1H3.
What are the key properties of 2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 363.90 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 60523061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).