(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C29H30N4O5S — CID 126117972

About (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126117972) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126117972
• Molecular Formula: C29H30N4O5S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.19
• IUPAC Name: (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C29H30N4O5S/c1-7-32(8-2)27(35)22-16(3)30-29-33(24(22)19-15-17(37-5)13-14-21(19)38-6)28(36)25(39-29)23-18-11-9-10-12-20(18)31(4)26(23)34/h9-15,24H,7-8H2,1-6H3/b25-23+/t24-/m0/s1
• InChIKey: BUWQKSAFXXHDCN-NXLSWJSLSA-N
• XLogP: 2.47
• TPSA: 93.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126117972) is (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1cc(OC)ccc1OC.

What is the InChIKey of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is BUWQKSAFXXHDCN-NXLSWJSLSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-7-32(8-2)27(35)22-16(3)30-29-33(24(22)19-15-17(37-5)13-14-21(19)38-6)28(36)25(39-29)23-18-11-9-10-12-20(18)31(4)26(23)34/h9-15,24H,7-8H2,1-6H3/b25-23+/t24-/m0/s1.

What are the key properties of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 546.65 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126117972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).