1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

C13H13N3OS3 — CID 51088034

IUPAC1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nncs1)N1CCCSc2ccccc21
InChIInChI=1S/C13H13N3OS3/c17-12(8-19-13-15-14-9-20-13)16-6-3-7-18-11-5-2-1-4-10(11)16/h1-2,4-5,9H,3,6-8H2
InChIKeyUJUKJIINXMLNQO-UHFFFAOYSA-N
MW323.47 g/mol
LogP3.16
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (PubChem CID 51088034) has the molecular formula C13H13N3OS3 and a molecular weight of 323.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
PubChem CID51088034
Molecular FormulaC13H13N3OS3
Molecular Weight323.47 g/mol
Exact Mass323.02
IUPAC Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nncs1)N1CCCSc2ccccc21
InChIInChI=1S/C13H13N3OS3/c17-12(8-19-13-15-14-9-20-13)16-6-3-7-18-11-5-2-1-4-10(11)16/h1-2,4-5,9H,3,6-8H2
InChIKeyUJUKJIINXMLNQO-UHFFFAOYSA-N
XLogP3.16
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone
CID 30933390
(2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41488091
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone
CID 39724234
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 46607587
3-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-1,3-oxazolidin-2-one
CID 8881349
1-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]imidazolidin-2-one
CID 17390563
2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 36988349
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 102630668
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84602290
1-[(3S)-3-anilinopiperidin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 97082734
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 43299599

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (CID 51088034) is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is O=C(CSc1nncs1)N1CCCSc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The InChIKey is UJUKJIINXMLNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS3/c17-12(8-19-13-15-14-9-20-13)16-6-3-7-18-11-5-2-1-4-10(11)16/h1-2,4-5,9H,3,6-8H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone has a molecular weight of 323.47 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 51088034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).