methyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H23N5O3S — CID 40736017

IUPACmethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H23N5O3S/c1-13-18(21(29)30-5)19(15-6-8-16(9-7-15)25(2)3)27-20(28)17(31-22(27)24-13)10-14-11-23-26(4)12-14/h6-12,19H,1-5H3/b17-10+/t19-/m0/s1
InChIKeyJNDGNIHOMOIEAA-DMVFFGLYSA-N
MW437.53 g/mol
LogP1.21
Rot. Bonds4

About methyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40736017) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is methyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID40736017
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Namemethyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H23N5O3S/c1-13-18(21(29)30-5)19(15-6-8-16(9-7-15)25(2)3)27-20(28)17(31-22(27)24-13)10-14-11-23-26(4)12-14/h6-12,19H,1-5H3/b17-10+/t19-/m0/s1
InChIKeyJNDGNIHOMOIEAA-DMVFFGLYSA-N
XLogP1.21
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2Z,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6347458
methyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98221798
ethyl (2E,5R)-5-(4-hydroxyphenyl)-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40737602
(2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 40737657
(5R)-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1226170
(2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 40843900
ethyl (2Z,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258917
ethyl (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5339852
5-(4-methoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5071937
(2E,5R)-5-(4-methoxyphenyl)-7-methyl-N-(2-methylphenyl)-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 40737660
ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124635279
(2E,5S)-5-(4-bromophenyl)-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98166454

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40736017) is methyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of methyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is JNDGNIHOMOIEAA-DMVFFGLYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-13-18(21(29)30-5)19(15-6-8-16(9-7-15)25(2)3)27-20(28)17(31-22(27)24-13)10-14-11-23-26(4)12-14/h6-12,19H,1-5H3/b17-10+/t19-/m0/s1.
What are the key properties of methyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 437.53 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40736017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).