2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C18H15N3S2 — CID 112805621

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1nc3ccccc3s1)CCCC2
InChIInChI=1S/C18H15N3S2/c19-10-13-9-12-5-1-2-6-14(12)21-18(13)22-11-17-20-15-7-3-4-8-16(15)23-17/h3-4,7-9H,1-2,5-6,11H2
InChIKeyRETHIZQAZMIFNS-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.73
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 112805621) has the molecular formula C18H15N3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID112805621
Molecular FormulaC18H15N3S2
Molecular Weight337.47 g/mol
Exact Mass337.07
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1nc3ccccc3s1)CCCC2
InChIInChI=1S/C18H15N3S2/c19-10-13-9-12-5-1-2-6-14(12)21-18(13)22-11-17-20-15-7-3-4-8-16(15)23-17/h3-4,7-9H,1-2,5-6,11H2
InChIKeyRETHIZQAZMIFNS-UHFFFAOYSA-N
XLogP4.73
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide
CID 23861138
N-(1,3-benzothiazol-2-yl)-3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
CID 23746155
2-(1H-benzimidazol-2-ylmethylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 667183
2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 845538
2-phenacylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 571182
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23857912
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78830929
2-(2,3-dihydroxypropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 112722589
2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 104590888
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831004
2-(butylsulfanylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3313460

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 112805621) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1SCc1nc3ccccc3s1)CCCC2.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is RETHIZQAZMIFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3S2/c19-10-13-9-12-5-1-2-6-14(12)21-18(13)22-11-17-20-15-7-3-4-8-16(15)23-17/h3-4,7-9H,1-2,5-6,11H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 337.47 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 112805621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).