2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;methane;thiophene-2-thiol;dihydrate

C21H33N3O6S3 — CID 158586168

About 2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;methane;thiophene-2-thiol;dihydrate

2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;methane;thiophene-2-thiol;dihydrate (PubChem CID 158586168) has the molecular formula C21H33N3O6S3 and a molecular weight of 519.71 g/mol. Its IUPAC name is 2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;methane;thiophene-2-thiol;dihydrate.

Molecular Properties

• Compound Name: 2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;methane;thiophene-2-thiol;dihydrate
• PubChem CID: 158586168
• Molecular Formula: C21H33N3O6S3
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.15
• IUPAC Name: 2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;methane;thiophene-2-thiol;dihydrate
• SMILES: C.C.Nc1cc(OCCO)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12.O.O.Sc1cccs1
• InChI: InChI=1S/C15H17N3O4S.C4H4S2.2CH4.2H2O/c16-11-5-9(22-2-1-19)3-8-4-12(18-14(8)11)15-17-7-10(23-15)6-13(20)21;5-4-2-1-3-6-4;;;;/h3-5,10,18-19H,1-2,6-7,16H2,(H,20,21);1-3,5H;2*1H4;2*1H2
• InChIKey: LYEANIUEGNUNTM-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 183.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;methane;thiophene-2-thiol;dihydrate?

The IUPAC name of 2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;methane;thiophene-2-thiol;dihydrate (CID 158586168) is 2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;methane;thiophene-2-thiol;dihydrate.

What is the SMILES notation for 2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;methane;thiophene-2-thiol;dihydrate?

The canonical SMILES for 2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;methane;thiophene-2-thiol;dihydrate is C.C.Nc1cc(OCCO)cc2cc(C3=NCC(CC(=O)O)S3)[nH]c12.O.O.Sc1cccs1.

What is the InChIKey of 2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;methane;thiophene-2-thiol;dihydrate?

The InChIKey is LYEANIUEGNUNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S.C4H4S2.2CH4.2H2O/c16-11-5-9(22-2-1-19)3-8-4-12(18-14(8)11)15-17-7-10(23-15)6-13(20)21;5-4-2-1-3-6-4;;;;/h3-5,10,18-19H,1-2,6-7,16H2,(H,20,21);1-3,5H;2*1H4;2*1H2.

What are the key properties of 2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;methane;thiophene-2-thiol;dihydrate?

2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;methane;thiophene-2-thiol;dihydrate has a molecular weight of 519.71 g/mol, XLogP of 3.12, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;methane;thiophene-2-thiol;dihydrate is sourced from PubChem (CID 158586168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).