2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole

C18H13ClN4OS2 — CID 31987707

IUPAC2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESClc1ccccc1-c1nnc(CSc2ncnc3sc4c(c23)CCC4)o1
InChIInChI=1S/C18H13ClN4OS2/c19-12-6-2-1-4-10(12)16-23-22-14(24-16)8-25-17-15-11-5-3-7-13(11)26-18(15)21-9-20-17/h1-2,4,6,9H,3,5,7-8H2
InChIKeyGPGATUYCARWINZ-UHFFFAOYSA-N
MW400.92 g/mol
LogP5.18
Rot. Bonds4

About 2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole

2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 31987707) has the molecular formula C18H13ClN4OS2 and a molecular weight of 400.92 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID31987707
Molecular FormulaC18H13ClN4OS2
Molecular Weight400.92 g/mol
Exact Mass400.02
IUPAC Name2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESClc1ccccc1-c1nnc(CSc2ncnc3sc4c(c23)CCC4)o1
InChIInChI=1S/C18H13ClN4OS2/c19-12-6-2-1-4-10(12)16-23-22-14(24-16)8-25-17-15-11-5-3-7-13(11)26-18(15)21-9-20-17/h1-2,4,6,9H,3,5,7-8H2
InChIKeyGPGATUYCARWINZ-UHFFFAOYSA-N
XLogP5.18
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.92
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 29392534
4-[(2,6-dichlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3137188
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 4856924
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)benzonitrile
CID 8577595
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773784
2-(2-chlorophenyl)-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 34246919
12-[(3-phenoxyphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 2439047
2-(2-chlorophenyl)-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 41488022
2-(2-bromophenyl)-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 30765253
12-[(1-methylimidazol-4-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 126825967
12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 39530247
12-[2-(2-fluorophenoxy)ethylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 7886686

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole (CID 31987707) is 2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole is Clc1ccccc1-c1nnc(CSc2ncnc3sc4c(c23)CCC4)o1.
What is the InChIKey of 2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is GPGATUYCARWINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS2/c19-12-6-2-1-4-10(12)16-23-22-14(24-16)8-25-17-15-11-5-3-7-13(11)26-18(15)21-9-20-17/h1-2,4,6,9H,3,5,7-8H2.
What are the key properties of 2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole?
2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 400.92 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 31987707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).