2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole

C16H12ClNO2S2 — CID 7603789

IUPAC2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole
SMILESClc1cc(CSc2nc3ccccc3s2)cc2c1OCCO2
InChIInChI=1S/C16H12ClNO2S2/c17-11-7-10(8-13-15(11)20-6-5-19-13)9-21-16-18-12-3-1-2-4-14(12)22-16/h1-4,7-8H,5-6,9H2
InChIKeyQNGJITRCXUEMRG-UHFFFAOYSA-N
MW349.86 g/mol
LogP5.01
Rot. Bonds3

About 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 7603789) has the molecular formula C16H12ClNO2S2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole
PubChem CID7603789
Molecular FormulaC16H12ClNO2S2
Molecular Weight349.86 g/mol
Exact Mass349.00
IUPAC Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole
SMILESClc1cc(CSc2nc3ccccc3s2)cc2c1OCCO2
InChIInChI=1S/C16H12ClNO2S2/c17-11-7-10(8-13-15(11)20-6-5-19-13)9-21-16-18-12-3-1-2-4-14(12)22-16/h1-4,7-8H,5-6,9H2
InChIKeyQNGJITRCXUEMRG-UHFFFAOYSA-N
XLogP5.01
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.86
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 18121363
5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9418035
2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 46083444
N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 31101372
N-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16562326
N-(1,3-benzoxazol-2-ylmethyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylmethanamine
CID 78900635
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 26909147
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55457512
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103
(E)-3-(1,3-benzothiazol-2-yl)-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)but-3-enoic acid
CID 9030732
2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole
CID 103054998

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole (CID 7603789) is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole is Clc1cc(CSc2nc3ccccc3s2)cc2c1OCCO2.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is QNGJITRCXUEMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2S2/c17-11-7-10(8-13-15(11)20-6-5-19-13)9-21-16-18-12-3-1-2-4-14(12)22-16/h1-4,7-8H,5-6,9H2.
What are the key properties of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole?
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 349.86 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 7603789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).