(2S)-N-[(2S)-2-[acetyl(methyl)amino]propyl]-1-[(5R,6S)-6-(4-chlorocyclohexa-1,3-dien-1-yl)-5-(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide

C33H41Cl2N5O3S — CID 143691970

About (2S)-N-[(2S)-2-[acetyl(methyl)amino]propyl]-1-[(5R,6S)-6-(4-chlorocyclohexa-1,3-dien-1-yl)-5-(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide

(2S)-N-[(2S)-2-[acetyl(methyl)amino]propyl]-1-[(5R,6S)-6-(4-chlorocyclohexa-1,3-dien-1-yl)-5-(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 143691970) has the molecular formula C33H41Cl2N5O3S and a molecular weight of 658.70 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-[acetyl(methyl)amino]propyl]-1-[(5R,6S)-6-(4-chlorocyclohexa-1,3-dien-1-yl)-5-(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-2-[acetyl(methyl)amino]propyl]-1-[(5R,6S)-6-(4-chlorocyclohexa-1,3-dien-1-yl)-5-(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 143691970
• Molecular Formula: C33H41Cl2N5O3S
• Molecular Weight: 658.70 g/mol
• Exact Mass: 657.23
• IUPAC Name: (2S)-N-[(2S)-2-[acetyl(methyl)amino]propyl]-1-[(5R,6S)-6-(4-chlorocyclohexa-1,3-dien-1-yl)-5-(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
• SMILES: CC(=O)N(C)[C@@H](C)CN(C)C(=O)[C@@H]1CCCN1C(=O)C1=C(C(C)C)N2C(=N[C@@H](C3=CC=C(Cl)CC3)[C@H]2c2ccc(Cl)cc2)S1
• InChI: InChI=1S/C33H41Cl2N5O3S/c1-19(2)28-30(32(43)39-17-7-8-26(39)31(42)37(5)18-20(3)38(6)21(4)41)44-33-36-27(22-9-13-24(34)14-10-22)29(40(28)33)23-11-15-25(35)16-12-23/h9,11-13,15-16,19-20,26-27,29H,7-8,10,14,17-18H2,1-6H3/t20-,26-,27-,29+/m0/s1
• InChIKey: XXPNQDLNSFTGLI-CTHLKZMZSA-N
• XLogP: 6.19
• TPSA: 76.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.70
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-[acetyl(methyl)amino]propyl]-1-[(5R,6S)-6-(4-chlorocyclohexa-1,3-dien-1-yl)-5-(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-2-[acetyl(methyl)amino]propyl]-1-[(5R,6S)-6-(4-chlorocyclohexa-1,3-dien-1-yl)-5-(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide (CID 143691970) is (2S)-N-[(2S)-2-[acetyl(methyl)amino]propyl]-1-[(5R,6S)-6-(4-chlorocyclohexa-1,3-dien-1-yl)-5-(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-2-[acetyl(methyl)amino]propyl]-1-[(5R,6S)-6-(4-chlorocyclohexa-1,3-dien-1-yl)-5-(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-2-[acetyl(methyl)amino]propyl]-1-[(5R,6S)-6-(4-chlorocyclohexa-1,3-dien-1-yl)-5-(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide is CC(=O)N(C)[C@@H](C)CN(C)C(=O)[C@@H]1CCCN1C(=O)C1=C(C(C)C)N2C(=N[C@@H](C3=CC=C(Cl)CC3)[C@H]2c2ccc(Cl)cc2)S1.

What is the InChIKey of (2S)-N-[(2S)-2-[acetyl(methyl)amino]propyl]-1-[(5R,6S)-6-(4-chlorocyclohexa-1,3-dien-1-yl)-5-(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?

The InChIKey is XXPNQDLNSFTGLI-CTHLKZMZSA-N. The full InChI is InChI=1S/C33H41Cl2N5O3S/c1-19(2)28-30(32(43)39-17-7-8-26(39)31(42)37(5)18-20(3)38(6)21(4)41)44-33-36-27(22-9-13-24(34)14-10-22)29(40(28)33)23-11-15-25(35)16-12-23/h9,11-13,15-16,19-20,26-27,29H,7-8,10,14,17-18H2,1-6H3/t20-,26-,27-,29+/m0/s1.

What are the key properties of (2S)-N-[(2S)-2-[acetyl(methyl)amino]propyl]-1-[(5R,6S)-6-(4-chlorocyclohexa-1,3-dien-1-yl)-5-(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?

(2S)-N-[(2S)-2-[acetyl(methyl)amino]propyl]-1-[(5R,6S)-6-(4-chlorocyclohexa-1,3-dien-1-yl)-5-(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 658.70 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-2-[acetyl(methyl)amino]propyl]-1-[(5R,6S)-6-(4-chlorocyclohexa-1,3-dien-1-yl)-5-(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143691970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).