methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C16H19N3O5S3 — CID 100583022

About methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 100583022) has the molecular formula C16H19N3O5S3 and a molecular weight of 429.55 g/mol. Its IUPAC name is methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 100583022
• Molecular Formula: C16H19N3O5S3
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.05
• IUPAC Name: methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: COC(=O)CSc1nnc(NS(=O)(=O)c2cc3c(cc2OC)CCCC3)s1
• InChI: InChI=1S/C16H19N3O5S3/c1-23-12-7-10-5-3-4-6-11(10)8-13(12)27(21,22)19-15-17-18-16(26-15)25-9-14(20)24-2/h7-8H,3-6,9H2,1-2H3,(H,17,19)
• InChIKey: UMGMCTZAESIVSF-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 100583022) is methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NS(=O)(=O)c2cc3c(cc2OC)CCCC3)s1.

What is the InChIKey of methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The InChIKey is UMGMCTZAESIVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S3/c1-23-12-7-10-5-3-4-6-11(10)8-13(12)27(21,22)19-15-17-18-16(26-15)25-9-14(20)24-2/h7-8H,3-6,9H2,1-2H3,(H,17,19).

What are the key properties of methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 429.55 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 100583022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).