propan-2-yl (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H30Cl2N2O5S — CID 126038395

IUPACpropan-2-yl (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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/c4ccc(OCc5ccc(Cl)cc5Cl)cc4)c(=O)n32)cc1
InChIInChI=1S/C33H30Cl2N2O5S/c1-5-40-25-14-9-22(10-15-25)30-29(32(39)42-19(2)3)20(4)36-33-37(30)31(38)28(43-33)16-21-6-12-26(13-7-21)41-18-23-8-11-24(34)17-27(23)35/h6-17,19,30H,5,18H2,1-4H3/b28-16+/t30-/m1/s1
InChIKeyHRFIQUFULCCJQF-PLMBTIQCSA-N
MW637.59 g/mol
LogP6.47
Rot. Bonds9

About propan-2-yl (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126038395) has the molecular formula C33H30Cl2N2O5S and a molecular weight of 637.59 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126038395
Molecular FormulaC33H30Cl2N2O5S
Molecular Weight637.59 g/mol
Exact Mass636.13
IUPAC Namepropan-2-yl (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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/c4ccc(OCc5ccc(Cl)cc5Cl)cc4)c(=O)n32)cc1
InChIInChI=1S/C33H30Cl2N2O5S/c1-5-40-25-14-9-22(10-15-25)30-29(32(39)42-19(2)3)20(4)36-33-37(30)31(38)28(43-33)16-21-6-12-26(13-7-21)41-18-23-8-11-24(34)17-27(23)35/h6-17,19,30H,5,18H2,1-4H3/b28-16+/t30-/m1/s1
InChIKeyHRFIQUFULCCJQF-PLMBTIQCSA-N
XLogP6.47
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.59
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-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

propan-2-yl 2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3980819
propan-2-yl (2E,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126052387
ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98336310
propan-2-yl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126052409
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
ethyl (2Z)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21213171
propan-2-yl (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126024241
propan-2-yl (2Z,5R)-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2131954
4-[(E)-[(5R)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
CID 126057149
propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048173
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124581938
propan-2-yl (2E,5R)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036524

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126038395) is propan-2-yl (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]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/c4ccc(OCc5ccc(Cl)cc5Cl)cc4)c(=O)n32)cc1.
What is the InChIKey of propan-2-yl (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HRFIQUFULCCJQF-PLMBTIQCSA-N. The full InChI is InChI=1S/C33H30Cl2N2O5S/c1-5-40-25-14-9-22(10-15-25)30-29(32(39)42-19(2)3)20(4)36-33-37(30)31(38)28(43-33)16-21-6-12-26(13-7-21)41-18-23-8-11-24(34)17-27(23)35/h6-17,19,30H,5,18H2,1-4H3/b28-16+/t30-/m1/s1.
What are the key properties of propan-2-yl (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 637.59 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126038395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).