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

C35H32ClN3O4S — CID 126053940

IUPACpropan-2-yl (2E,5S)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(Cc5ccc(Cl)cc5)c5ccccc45)c(=O)n32)cc1
InChIInChI=1S/C35H32ClN3O4S/c1-5-42-27-16-12-24(13-17-27)32-31(34(41)43-21(2)3)22(4)37-35-39(32)33(40)30(44-35)18-25-20-38(29-9-7-6-8-28(25)29)19-23-10-14-26(36)15-11-23/h6-18,20-21,32H,5,19H2,1-4H3/b30-18+/t32-/m0/s1
InChIKeyMVQLFPMJCHXGLP-KOHOJCOXSA-N
MW626.18 g/mol
LogP6.24
Rot. Bonds8

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

propan-2-yl (2E,5S)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126053940) has the molecular formula C35H32ClN3O4S and a molecular weight of 626.18 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2E,5S)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126053940
Molecular FormulaC35H32ClN3O4S
Molecular Weight626.18 g/mol
Exact Mass625.18
IUPAC Namepropan-2-yl (2E,5S)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(Cc5ccc(Cl)cc5)c5ccccc45)c(=O)n32)cc1
InChIInChI=1S/C35H32ClN3O4S/c1-5-42-27-16-12-24(13-17-27)32-31(34(41)43-21(2)3)22(4)37-35-39(32)33(40)30(44-35)18-25-20-38(29-9-7-6-8-28(25)29)19-23-10-14-26(36)15-11-23/h6-18,20-21,32H,5,19H2,1-4H3/b30-18+/t32-/m0/s1
InChIKeyMVQLFPMJCHXGLP-KOHOJCOXSA-N
XLogP6.24
TPSA74.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.18
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042989
ethyl (2E)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21170477
ethyl (2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98075493
ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586356
ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586918
propan-2-yl (2E,5R)-2-[(2-chlorophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043093
ethyl (2Z)-2-[(1-benzylindol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6068211
ethyl 2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4211100
2-methoxyethyl 2-[(1-benzylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3955273
ethyl (2E,5S)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99656431
propan-2-yl (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042499
propan-2-yl (2E,5R)-2-[(2,4-dichlorophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124554541

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5S)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (2E,5S)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126053940) is propan-2-yl (2E,5S)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (2E,5S)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (2E,5S)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(Cc5ccc(Cl)cc5)c5ccccc45)c(=O)n32)cc1.
What is the InChIKey of propan-2-yl (2E,5S)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is MVQLFPMJCHXGLP-KOHOJCOXSA-N. The full InChI is InChI=1S/C35H32ClN3O4S/c1-5-42-27-16-12-24(13-17-27)32-31(34(41)43-21(2)3)22(4)37-35-39(32)33(40)30(44-35)18-25-20-38(29-9-7-6-8-28(25)29)19-23-10-14-26(36)15-11-23/h6-18,20-21,32H,5,19H2,1-4H3/b30-18+/t32-/m0/s1.
What are the key properties of propan-2-yl (2E,5S)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2E,5S)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 626.18 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,5S)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126053940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).