(2R)-2-(7-chloro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

C19H15ClIN5O2S — CID 175753226

About (2R)-2-(7-chloro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

(2R)-2-(7-chloro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 175753226) has the molecular formula C19H15ClIN5O2S and a molecular weight of 539.79 g/mol. Its IUPAC name is (2R)-2-(7-chloro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(7-chloro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 175753226
• Molecular Formula: C19H15ClIN5O2S
• Molecular Weight: 539.79 g/mol
• Exact Mass: 538.97
• IUPAC Name: (2R)-2-(7-chloro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C(Nc1nccs1)[C@@H](c1ncn2c1CCC2)N1Cc2c(Cl)cc(I)cc2C1=O
• InChI: InChI=1S/C19H15ClIN5O2S/c20-13-7-10(21)6-11-12(13)8-26(18(11)28)16(17(27)24-19-22-3-5-29-19)15-14-2-1-4-25(14)9-23-15/h3,5-7,9,16H,1-2,4,8H2,(H,22,24,27)/t16-/m1/s1
• InChIKey: RLQSMEJXWWSKRV-MRXNPFEDSA-N
• XLogP: 3.88
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.79
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(7-chloro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of (2R)-2-(7-chloro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 175753226) is (2R)-2-(7-chloro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for (2R)-2-(7-chloro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for (2R)-2-(7-chloro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)[C@@H](c1ncn2c1CCC2)N1Cc2c(Cl)cc(I)cc2C1=O.

What is the InChIKey of (2R)-2-(7-chloro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is RLQSMEJXWWSKRV-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15ClIN5O2S/c20-13-7-10(21)6-11-12(13)8-26(18(11)28)16(17(27)24-19-22-3-5-29-19)15-14-2-1-4-25(14)9-23-15/h3,5-7,9,16H,1-2,4,8H2,(H,22,24,27)/t16-/m1/s1.

What are the key properties of (2R)-2-(7-chloro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

(2R)-2-(7-chloro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 539.79 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(7-chloro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 175753226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).