2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole

C12H11ClN2O2S2 — CID 115479668

IUPAC2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole
SMILESClc1nnc(CSc2ccc3c(c2)OCCCO3)s1
InChIInChI=1S/C12H11ClN2O2S2/c13-12-15-14-11(19-12)7-18-8-2-3-9-10(6-8)17-5-1-4-16-9/h2-3,6H,1,4-5,7H2
InChIKeyVWCDGYHZMXTLKB-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.65
Rot. Bonds3

About 2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole

2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole (PubChem CID 115479668) has the molecular formula C12H11ClN2O2S2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole
PubChem CID115479668
Molecular FormulaC12H11ClN2O2S2
Molecular Weight314.82 g/mol
Exact Mass314.00
IUPAC Name2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole
SMILESClc1nnc(CSc2ccc3c(c2)OCCCO3)s1
InChIInChI=1S/C12H11ClN2O2S2/c13-12-15-14-11(19-12)7-18-8-2-3-9-10(6-8)17-5-1-4-16-9/h2-3,6H,1,4-5,7H2
InChIKeyVWCDGYHZMXTLKB-UHFFFAOYSA-N
XLogP3.65
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-methyl-1,2,4-triazole
CID 86812865
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole
CID 78759890
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-fluoroaniline
CID 80606237
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine
CID 115480146
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 78827161
7-[(E)-4-chlorobut-2-enyl]sulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 115479644
7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 113318547
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 43664426
7-[2-(chloromethyl)prop-2-enylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 103066331
2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine
CID 78918860
7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 71905169
[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine
CID 115480164

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole (CID 115479668) is 2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole is Clc1nnc(CSc2ccc3c(c2)OCCCO3)s1.
What is the InChIKey of 2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole?
The InChIKey is VWCDGYHZMXTLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S2/c13-12-15-14-11(19-12)7-18-8-2-3-9-10(6-8)17-5-1-4-16-9/h2-3,6H,1,4-5,7H2.
What are the key properties of 2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole?
2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole has a molecular weight of 314.82 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 115479668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).