2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

C18H15ClN2O3S2 — CID 8642901

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H15ClN2O3S2/c19-11-2-5-16-13(8-11)21-18(26-16)25-10-17(22)20-12-3-4-14-15(9-12)24-7-1-6-23-14/h2-5,8-9H,1,6-7,10H2,(H,20,22)
InChIKeyUMKSAMYGNPKESU-UHFFFAOYSA-N
MW406.92 g/mol
LogP4.84
Rot. Bonds4

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 8642901) has the molecular formula C18H15ClN2O3S2 and a molecular weight of 406.92 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
PubChem CID8642901
Molecular FormulaC18H15ClN2O3S2
Molecular Weight406.92 g/mol
Exact Mass406.02
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H15ClN2O3S2/c19-11-2-5-16-13(8-11)21-18(26-16)25-10-17(22)20-12-3-4-14-15(9-12)24-7-1-6-23-14/h2-5,8-9H,1,6-7,10H2,(H,20,22)
InChIKeyUMKSAMYGNPKESU-UHFFFAOYSA-N
XLogP4.84
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 1379298
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[7-[[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325039
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 5024075
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide
CID 3427027
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 7795978
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
CID 2359493
2-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 46268714
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 47944695
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
2-[[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 4238642
2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 25369728
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 3850892

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 8642901) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The InChIKey is UMKSAMYGNPKESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S2/c19-11-2-5-16-13(8-11)21-18(26-16)25-10-17(22)20-12-3-4-14-15(9-12)24-7-1-6-23-14/h2-5,8-9H,1,6-7,10H2,(H,20,22).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 406.92 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 8642901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).