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Ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H29N3O3S3 — CID 126167918

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n2[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C36H29N3O3S3/c1-4-42-35(41)31-32(23-10-6-5-7-11-23)37-36-39(33(31)24-15-17-25(43-3)18-16-24)34(40)30(45-36)21-22-14-19-27-29(20-22)44-28-13-9-8-12-26(28)38(27)2/h5-21,33H,4H2,1-3H3/b30-21+/t33-/m0/s1
InChIKeyNVVSMZAYNYLZTC-GOQPZEPVSA-N
MW647.85 g/mol
LogP6.89
Rot. Bonds6

About Ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

Ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126167918) has the molecular formula C36H29N3O3S3 and a molecular weight of 647.85 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound NameEthyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126167918
Molecular FormulaC36H29N3O3S3
Molecular Weight647.85 g/mol
Exact Mass647.14
IUPAC Nameethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n2[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C36H29N3O3S3/c1-4-42-35(41)31-32(23-10-6-5-7-11-23)37-36-39(33(31)24-15-17-25(43-3)18-16-24)34(40)30(45-36)21-22-14-19-27-29(20-22)44-28-13-9-8-12-26(28)38(27)2/h5-21,33H,4H2,1-3H3/b30-21+/t33-/m0/s1
InChIKeyNVVSMZAYNYLZTC-GOQPZEPVSA-N
XLogP6.89
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.85
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze Ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of Ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126167918) is ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for Ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for Ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n2[C@H]1c1ccc(SC)cc1.
What is the InChIKey of Ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NVVSMZAYNYLZTC-GOQPZEPVSA-N. The full InChI is InChI=1S/C36H29N3O3S3/c1-4-42-35(41)31-32(23-10-6-5-7-11-23)37-36-39(33(31)24-15-17-25(43-3)18-16-24)34(40)30(45-36)21-22-14-19-27-29(20-22)44-28-13-9-8-12-26(28)38(27)2/h5-21,33H,4H2,1-3H3/b30-21+/t33-/m0/s1.
What are the key properties of Ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
Ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 647.85 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl (2E,5S)-2-[(10-methylphenothiazin-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126167918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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