methyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H34ClN3O3S — CID 126052346

IUPACmethyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(Cc4ccccc4Cl)c4ccc(C)cc34)c(=O)n2[C@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C36H34ClN3O3S/c1-20(2)24-12-14-25(15-13-24)33-32(35(42)43-6)22(4)38-36-40(33)34(41)31(44-36)18-27-23(5)39(19-26-9-7-8-10-29(26)37)30-16-11-21(3)17-28(27)30/h7-18,20,33H,19H2,1-6H3/b31-18-/t33-/m0/s1
InChIKeyJUNLSCDYSADSGB-AMQCUNCASA-N
MW624.21 g/mol
LogP6.80
Rot. Bonds6

About methyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126052346) has the molecular formula C36H34ClN3O3S and a molecular weight of 624.21 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126052346
Molecular FormulaC36H34ClN3O3S
Molecular Weight624.21 g/mol
Exact Mass623.20
IUPAC Namemethyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(Cc4ccccc4Cl)c4ccc(C)cc34)c(=O)n2[C@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C36H34ClN3O3S/c1-20(2)24-12-14-25(15-13-24)33-32(35(42)43-6)22(4)38-36-40(33)34(41)31(44-36)18-27-23(5)39(19-26-9-7-8-10-29(26)37)30-16-11-21(3)17-28(27)30/h7-18,20,33H,19H2,1-6H3/b31-18-/t33-/m0/s1
InChIKeyJUNLSCDYSADSGB-AMQCUNCASA-N
XLogP6.80
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.21
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048622
methyl (2Z,5S)-2-[(1-ethyl-2,5-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038761
ethyl (2Z,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039048
ethyl (2Z,5S)-2-[(2,5-dimethyl-1-propylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039926
methyl 2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4100965
methyl (2Z,5S)-2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98093874
methyl (5R)-2-benzylidene-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443414
ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3882736
ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206722
methyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5123512
ethyl (2E)-2-(anthracen-9-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5291291
ethyl (2Z)-2-[(1,2-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6044878

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126052346) is methyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(Cc4ccccc4Cl)c4ccc(C)cc34)c(=O)n2[C@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of methyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is JUNLSCDYSADSGB-AMQCUNCASA-N. The full InChI is InChI=1S/C36H34ClN3O3S/c1-20(2)24-12-14-25(15-13-24)33-32(35(42)43-6)22(4)38-36-40(33)34(41)31(44-36)18-27-23(5)39(19-26-9-7-8-10-29(26)37)30-16-11-21(3)17-28(27)30/h7-18,20,33H,19H2,1-6H3/b31-18-/t33-/m0/s1.
What are the key properties of methyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 624.21 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,5S)-2-[[1-[(2-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126052346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).