(2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C33H32N4O3S2 — CID 126153399

About (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126153399) has the molecular formula C33H32N4O3S2 and a molecular weight of 596.78 g/mol. Its IUPAC name is (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126153399
• Molecular Formula: C33H32N4O3S2
• Molecular Weight: 596.78 g/mol
• Exact Mass: 596.19
• IUPAC Name: (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C33H32N4O3S2/c1-6-36(7-2)32(39)29-20(3)34-33-37(30(29)22-12-8-10-14-25(22)40-5)31(38)28(42-33)19-21-16-17-24-27(18-21)41-26-15-11-9-13-23(26)35(24)4/h8-19,30H,6-7H2,1-5H3/b28-19-/t30-/m0/s1
• InChIKey: WGPFJAJEXLBKMQ-DDBFQISPSA-N
• XLogP: 5.34
• TPSA: 67.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.78
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126153399) is (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n2[C@H]1c1ccccc1OC.

What is the InChIKey of (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is WGPFJAJEXLBKMQ-DDBFQISPSA-N. The full InChI is InChI=1S/C33H32N4O3S2/c1-6-36(7-2)32(39)29-20(3)34-33-37(30(29)22-12-8-10-14-25(22)40-5)31(38)28(42-33)19-21-16-17-24-27(18-21)41-26-15-11-9-13-23(26)35(24)4/h8-19,30H,6-7H2,1-5H3/b28-19-/t30-/m0/s1.

What are the key properties of (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 596.78 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126153399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).