ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H28ClN3O5S — CID 126014340

IUPACethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)c(=O)n2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C32H28ClN3O5S/c1-4-40-31(39)28-20(3)34-32-36(29(28)24-10-5-6-11-25(24)33)30(38)26(42-32)17-21-12-14-23(15-13-21)41-18-27(37)35-22-9-7-8-19(2)16-22/h5-17,29H,4,18H2,1-3H3,(H,35,37)/b26-17-/t29-/m1/s1
InChIKeyQPBPTYOFMFQHJG-LRUGRNCASA-N
MW602.11 g/mol
LogP4.78
Rot. Bonds8

About ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126014340) has the molecular formula C32H28ClN3O5S and a molecular weight of 602.11 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126014340
Molecular FormulaC32H28ClN3O5S
Molecular Weight602.11 g/mol
Exact Mass601.14
IUPAC Nameethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)c(=O)n2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C32H28ClN3O5S/c1-4-40-31(39)28-20(3)34-32-36(29(28)24-10-5-6-11-25(24)33)30(38)26(42-32)17-21-12-14-23(15-13-21)41-18-27(37)35-22-9-7-8-19(2)16-22/h5-17,29H,4,18H2,1-3H3,(H,35,37)/b26-17-/t29-/m1/s1
InChIKeyQPBPTYOFMFQHJG-LRUGRNCASA-N
XLogP4.78
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.11
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126011765
ethyl (2Z)-5-(2-chlorophenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6530379
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
ethyl (2E)-5-(2-chlorophenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21178697
ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444854
ethyl 5-(2-chlorophenyl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860964
ethyl (5S)-5-(2-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7006372
ethyl 2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-5-(2-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4075268
ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2055412
ethyl (2Z)-5-(2-chlorophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5336199
ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126071219
ethyl (2E,5S)-2-[[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126013222

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126014340) is ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)c(=O)n2[C@@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is QPBPTYOFMFQHJG-LRUGRNCASA-N. The full InChI is InChI=1S/C32H28ClN3O5S/c1-4-40-31(39)28-20(3)34-32-36(29(28)24-10-5-6-11-25(24)33)30(38)26(42-32)17-21-12-14-23(15-13-21)41-18-27(37)35-22-9-7-8-19(2)16-22/h5-17,29H,4,18H2,1-3H3,(H,35,37)/b26-17-/t29-/m1/s1.
What are the key properties of ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 602.11 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126014340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).