(2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C33H23ClN4O3S2 — CID 126392812

About (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126392812) has the molecular formula C33H23ClN4O3S2 and a molecular weight of 623.16 g/mol. Its IUPAC name is (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126392812
• Molecular Formula: C33H23ClN4O3S2
• Molecular Weight: 623.16 g/mol
• Exact Mass: 622.09
• IUPAC Name: (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C3/C(=O)N(Cc4ccccc4Cl)c4ccccc43)c2=O)=N1
• InChI: InChI=1S/C33H23ClN4O3S2/c1-19-26(30(39)36-21-11-3-2-4-12-21)28(25-16-9-17-42-25)38-32(41)29(43-33(38)35-19)27-22-13-6-8-15-24(22)37(31(27)40)18-20-10-5-7-14-23(20)34/h2-17,28H,18H2,1H3,(H,36,39)/b29-27+/t28-/m0/s1
• InChIKey: LENBDKHHYVKSQZ-TXTDGAROSA-N
• XLogP: 5.51
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.16
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126392812) is (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C3/C(=O)N(Cc4ccccc4Cl)c4ccccc43)c2=O)=N1.

What is the InChIKey of (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is LENBDKHHYVKSQZ-TXTDGAROSA-N. The full InChI is InChI=1S/C33H23ClN4O3S2/c1-19-26(30(39)36-21-11-3-2-4-12-21)28(25-16-9-17-42-25)38-32(41)29(43-33(38)35-19)27-22-13-6-8-15-24(22)37(31(27)40)18-20-10-5-7-14-23(20)34/h2-17,28H,18H2,1H3,(H,36,39)/b29-27+/t28-/m0/s1.

What are the key properties of (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 623.16 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126392812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).