N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide

C19H20ClN5O3S — CID 89110204

About N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide

N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide (PubChem CID 89110204) has the molecular formula C19H20ClN5O3S and a molecular weight of 433.92 g/mol. Its IUPAC name is N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide
• PubChem CID: 89110204
• Molecular Formula: C19H20ClN5O3S
• Molecular Weight: 433.92 g/mol
• Exact Mass: 433.10
• IUPAC Name: N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide
• SMILES: CN1CCN=C1C(=O)N[C@H]1CCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
• InChI: InChI=1S/C19H20ClN5O3S/c1-24-8-6-21-16(24)18(27)22-12-5-7-25(10-12)15-11(3-2-4-13(15)20)9-14-17(26)23-19(28)29-14/h2-4,9,12H,5-8,10H2,1H3,(H,22,27)(H,23,26,28)/b14-9-/t12-/m0/s1
• InChIKey: KVLXXJKVZFUIGE-CJAAZZPWSA-N
• XLogP: 1.70
• TPSA: 94.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.92
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide?

The IUPAC name of N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide (CID 89110204) is N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide.

What is the SMILES notation for N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide?

The canonical SMILES for N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide is CN1CCN=C1C(=O)N[C@H]1CCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1.

What is the InChIKey of N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide?

The InChIKey is KVLXXJKVZFUIGE-CJAAZZPWSA-N. The full InChI is InChI=1S/C19H20ClN5O3S/c1-24-8-6-21-16(24)18(27)22-12-5-7-25(10-12)15-11(3-2-4-13(15)20)9-14-17(26)23-19(28)29-14/h2-4,9,12H,5-8,10H2,1H3,(H,22,27)(H,23,26,28)/b14-9-/t12-/m0/s1.

What are the key properties of N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide?

N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide has a molecular weight of 433.92 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide is sourced from PubChem (CID 89110204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).