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

C33H31ClN2O5S — CID 126052387

IUPACpropan-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
SMILESCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5Cl)cc4)c(=O)n32)cc1
InChIInChI=1S/C33H31ClN2O5S/c1-5-39-25-16-12-23(13-17-25)30-29(32(38)41-20(2)3)21(4)35-33-36(30)31(37)28(42-33)18-22-10-14-26(15-11-22)40-19-24-8-6-7-9-27(24)34/h6-18,20,30H,5,19H2,1-4H3/b28-18+/t30-/m0/s1
InChIKeyQKPDPHKNFANVOS-JLHDDXNDSA-N
MW603.14 g/mol
LogP5.82
Rot. Bonds9

About 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

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 (PubChem CID 126052387) has the molecular formula C33H31ClN2O5S and a molecular weight of 603.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID126052387
Molecular FormulaC33H31ClN2O5S
Molecular Weight603.14 g/mol
Exact Mass602.16
IUPAC Namepropan-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
SMILESCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5Cl)cc4)c(=O)n32)cc1
InChIInChI=1S/C33H31ClN2O5S/c1-5-39-25-16-12-23(13-17-25)30-29(32(38)41-20(2)3)21(4)35-33-36(30)31(37)28(42-33)18-22-10-14-26(15-11-22)40-19-24-8-6-7-9-27(24)34/h6-18,20,30H,5,19H2,1-4H3/b28-18+/t30-/m0/s1
InChIKeyQKPDPHKNFANVOS-JLHDDXNDSA-N
XLogP5.82
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.14
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98071186
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,5R)-2-[(2-chlorophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043093
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 (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6039000
ethyl (5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442520
ethyl (5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442521
propan-2-yl (2E,5R)-2-[(2,3-dichlorophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042315
ethyl 5-(2-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860732

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccccc5Cl)cc4)c(=O)n32)cc1.
What is the InChIKey of 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?
The InChIKey is QKPDPHKNFANVOS-JLHDDXNDSA-N. The full InChI is InChI=1S/C33H31ClN2O5S/c1-5-39-25-16-12-23(13-17-25)30-29(32(38)41-20(2)3)21(4)35-33-36(30)31(37)28(42-33)18-22-10-14-26(15-11-22)40-19-24-8-6-7-9-27(24)34/h6-18,20,30H,5,19H2,1-4H3/b28-18+/t30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 603.14 g/mol, XLogP of 5.82, 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,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 is sourced from PubChem (CID 126052387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).