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

C37H35Cl2N3O3S — CID 126039048

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(Cc4ccc(Cl)cc4Cl)c4ccc(C)cc34)c(=O)n2[C@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C37H35Cl2N3O3S/c1-7-45-36(44)33-22(5)40-37-42(34(33)25-11-9-24(10-12-25)20(2)3)35(43)32(46-37)18-28-23(6)41(31-15-8-21(4)16-29(28)31)19-26-13-14-27(38)17-30(26)39/h8-18,20,34H,7,19H2,1-6H3/b32-18-/t34-/m0/s1
InChIKeyCPOREYLDRCTRQR-VGEDDRPUSA-N
MW672.68 g/mol
LogP7.85
Rot. Bonds7

About 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

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 (PubChem CID 126039048) has the molecular formula C37H35Cl2N3O3S and a molecular weight of 672.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126039048
Molecular FormulaC37H35Cl2N3O3S
Molecular Weight672.68 g/mol
Exact Mass671.18
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(Cc4ccc(Cl)cc4Cl)c4ccc(C)cc34)c(=O)n2[C@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C37H35Cl2N3O3S/c1-7-45-36(44)33-22(5)40-37-42(34(33)25-11-9-24(10-12-25)20(2)3)35(43)32(46-37)18-28-23(6)41(31-15-8-21(4)16-29(28)31)19-26-13-14-27(38)17-30(26)39/h8-18,20,34H,7,19H2,1-6H3/b32-18-/t34-/m0/s1
InChIKeyCPOREYLDRCTRQR-VGEDDRPUSA-N
XLogP7.85
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.68
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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 (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
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
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
ethyl (2E,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042527
ethyl (2Z,5R)-5-(1,3-benzodioxol-5-yl)-2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99652140
ethyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5107990
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
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)-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 (2E,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40733608
ethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5342098

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(Cc4ccc(Cl)cc4Cl)c4ccc(C)cc34)c(=O)n2[C@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is CPOREYLDRCTRQR-VGEDDRPUSA-N. The full InChI is InChI=1S/C37H35Cl2N3O3S/c1-7-45-36(44)33-22(5)40-37-42(34(33)25-11-9-24(10-12-25)20(2)3)35(43)32(46-37)18-28-23(6)41(31-15-8-21(4)16-29(28)31)19-26-13-14-27(38)17-30(26)39/h8-18,20,34H,7,19H2,1-6H3/b32-18-/t34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 672.68 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126039048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).