[4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid

C20H19IN4O3S3 — CID 152946099

About [4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (PubChem CID 152946099) has the molecular formula C20H19IN4O3S3 and a molecular weight of 586.50 g/mol. Its IUPAC name is [4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
• PubChem CID: 152946099
• Molecular Formula: C20H19IN4O3S3
• Molecular Weight: 586.50 g/mol
• Exact Mass: 585.97
• IUPAC Name: [4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
• SMILES: CC1=C(N[C@@H](Cc2ccc(NS(=O)(=O)O)cc2)c2csc(-c3ccccc3)n2)SI=N1
• InChI: InChI=1S/C20H19IN4O3S3/c1-13-19(30-21-24-13)22-17(11-14-7-9-16(10-8-14)25-31(26,27)28)18-12-29-20(23-18)15-5-3-2-4-6-15/h2-10,12,17,22,25H,11H2,1H3,(H,26,27,28)/t17-/m0/s1
• InChIKey: UNTZYPXYUXUNLK-KRWDZBQOSA-N
• XLogP: 5.90
• TPSA: 103.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.50
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (CID 152946099) is [4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.

What is the SMILES notation for [4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

The canonical SMILES for [4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is CC1=C(N[C@@H](Cc2ccc(NS(=O)(=O)O)cc2)c2csc(-c3ccccc3)n2)SI=N1.

What is the InChIKey of [4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

The InChIKey is UNTZYPXYUXUNLK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19IN4O3S3/c1-13-19(30-21-24-13)22-17(11-14-7-9-16(10-8-14)25-31(26,27)28)18-12-29-20(23-18)15-5-3-2-4-6-15/h2-10,12,17,22,25H,11H2,1H3,(H,26,27,28)/t17-/m0/s1.

What are the key properties of [4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

[4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 586.50 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[(4-methyl-1λ3-ioda-2-thia-5-azacyclopenta-3,5-dien-3-yl)amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 152946099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).