2-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H17N5OS3 — CID 21235232

About 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 21235232) has the molecular formula C19H17N5OS3 and a molecular weight of 427.58 g/mol. Its IUPAC name is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 21235232
• Molecular Formula: C19H17N5OS3
• Molecular Weight: 427.58 g/mol
• Exact Mass: 427.06
• IUPAC Name: 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(SCc2nnc(Nc3ccccc3)s2)nc2sc3c(c12)CCCC3
• InChI: InChI=1S/C19H17N5OS3/c25-16-15-12-8-4-5-9-13(12)27-17(15)22-18(21-16)26-10-14-23-24-19(28-14)20-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,20,24)(H,21,22,25)
• InChIKey: AGRZLMNYTFXCKE-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.58
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 21235232) is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(SCc2nnc(Nc3ccccc3)s2)nc2sc3c(c12)CCCC3.

What is the InChIKey of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is AGRZLMNYTFXCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS3/c25-16-15-12-8-4-5-9-13(12)27-17(15)22-18(21-16)26-10-14-23-24-19(28-14)20-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,20,24)(H,21,22,25).

What are the key properties of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 427.58 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 21235232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).