2-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one

C9H8N4OS2 — CID 136634534

IUPAC2-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESO=C1CSCc2cn(-c3nccs3)nc2N1
InChIInChI=1S/C9H8N4OS2/c14-7-5-15-4-6-3-13(12-8(6)11-7)9-10-1-2-16-9/h1-3H,4-5H2,(H,11,12,14)
InChIKeyAWWGDCNXURANFO-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.51
Rot. Bonds1

About 2-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one

2-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (PubChem CID 136634534) has the molecular formula C9H8N4OS2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name2-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one
PubChem CID136634534
Molecular FormulaC9H8N4OS2
Molecular Weight252.32 g/mol
Exact Mass252.01
IUPAC Name2-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one
SMILESO=C1CSCc2cn(-c3nccs3)nc2N1
InChIInChI=1S/C9H8N4OS2/c14-7-5-15-4-6-3-13(12-8(6)11-7)9-10-1-2-16-9/h1-3H,4-5H2,(H,11,12,14)
InChIKeyAWWGDCNXURANFO-UHFFFAOYSA-N
XLogP1.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one?
The IUPAC name of 2-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (CID 136634534) is 2-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 2-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 2-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one is O=C1CSCc2cn(-c3nccs3)nc2N1.
What is the InChIKey of 2-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one?
The InChIKey is AWWGDCNXURANFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4OS2/c14-7-5-15-4-6-3-13(12-8(6)11-7)9-10-1-2-16-9/h1-3H,4-5H2,(H,11,12,14).
What are the key properties of 2-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one?
2-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one has a molecular weight of 252.32 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136634534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).