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

C30H28ClN3O4S — CID 126040988

IUPACpropan-2-yl (2E,5S)-2-[[1-(4-chlorophenyl)pyrrol-2-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/c4cccn4-c4ccc(Cl)cc4)c(=O)n32)cc1
InChIInChI=1S/C30H28ClN3O4S/c1-5-37-24-14-8-20(9-15-24)27-26(29(36)38-18(2)3)19(4)32-30-34(27)28(35)25(39-30)17-23-7-6-16-33(23)22-12-10-21(31)11-13-22/h6-18,27H,5H2,1-4H3/b25-17+/t27-/m0/s1
InChIKeyHWDQXECTCRZYRQ-CSJROMOCSA-N
MW562.09 g/mol
LogP5.03
Rot. Bonds7

About propan-2-yl (2E,5S)-2-[[1-(4-chlorophenyl)pyrrol-2-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)pyrrol-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126040988) has the molecular formula C30H28ClN3O4S and a molecular weight of 562.09 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-2-[[1-(4-chlorophenyl)pyrrol-2-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)pyrrol-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126040988
Molecular FormulaC30H28ClN3O4S
Molecular Weight562.09 g/mol
Exact Mass561.15
IUPAC Namepropan-2-yl (2E,5S)-2-[[1-(4-chlorophenyl)pyrrol-2-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/c4cccn4-c4ccc(Cl)cc4)c(=O)n32)cc1
InChIInChI=1S/C30H28ClN3O4S/c1-5-37-24-14-8-20(9-15-24)27-26(29(36)38-18(2)3)19(4)32-30-34(27)28(35)25(39-30)17-23-7-6-16-33(23)22-12-10-21(31)11-13-22/h6-18,27H,5H2,1-4H3/b25-17+/t27-/m0/s1
InChIKeyHWDQXECTCRZYRQ-CSJROMOCSA-N
XLogP5.03
TPSA74.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.09
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041477
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
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
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
propan-2-yl 2-[(5-chloro-2-ethoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4679309
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,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
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
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,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
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 5-(4-chlorophenyl)-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3986794

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5S)-2-[[1-(4-chlorophenyl)pyrrol-2-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)pyrrol-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126040988) is propan-2-yl (2E,5S)-2-[[1-(4-chlorophenyl)pyrrol-2-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)pyrrol-2-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)pyrrol-2-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/c4cccn4-c4ccc(Cl)cc4)c(=O)n32)cc1.
What is the InChIKey of propan-2-yl (2E,5S)-2-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HWDQXECTCRZYRQ-CSJROMOCSA-N. The full InChI is InChI=1S/C30H28ClN3O4S/c1-5-37-24-14-8-20(9-15-24)27-26(29(36)38-18(2)3)19(4)32-30-34(27)28(35)25(39-30)17-23-7-6-16-33(23)22-12-10-21(31)11-13-22/h6-18,27H,5H2,1-4H3/b25-17+/t27-/m0/s1.
What are the key properties of propan-2-yl (2E,5S)-2-[[1-(4-chlorophenyl)pyrrol-2-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)pyrrol-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 562.09 g/mol, XLogP of 5.03, 7 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)pyrrol-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126040988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).