ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H31ClN4O6S — CID 126042484

IUPACethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C\c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2=O)=N1
InChIInChI=1S/C30H31ClN4O6S/c1-4-8-21-26(29(37)41-5-2)27(20-17-19(31)10-12-24(20)40-3)34-28(36)25(42-30(34)32-21)16-18-9-11-22(23(15-18)35(38)39)33-13-6-7-14-33/h9-12,15-17,27H,4-8,13-14H2,1-3H3/b25-16-/t27-/m1/s1
InChIKeyRGQWPBOSJLOORX-ZGOFBEGVSA-N
MW611.12 g/mol
LogP4.75
Rot. Bonds9

About ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126042484) has the molecular formula C30H31ClN4O6S and a molecular weight of 611.12 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126042484
Molecular FormulaC30H31ClN4O6S
Molecular Weight611.12 g/mol
Exact Mass610.17
IUPAC Nameethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C\c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2=O)=N1
InChIInChI=1S/C30H31ClN4O6S/c1-4-8-21-26(29(37)41-5-2)27(20-17-19(31)10-12-24(20)40-3)34-28(36)25(42-30(34)32-21)16-18-9-11-22(23(15-18)35(38)39)33-13-6-7-14-33/h9-12,15-17,27H,4-8,13-14H2,1-3H3/b25-16-/t27-/m1/s1
InChIKeyRGQWPBOSJLOORX-ZGOFBEGVSA-N
XLogP4.75
TPSA116.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.12
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042481
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046005
ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126181526
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(4-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053309
ethyl (2E,5S)-2-[(4-bromophenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126049616
ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126063651
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126051827
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043671
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(5-chloro-2-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038228
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038778
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039462
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(4-propan-2-yloxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126050539

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126042484) is ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C\c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2=O)=N1.
What is the InChIKey of ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RGQWPBOSJLOORX-ZGOFBEGVSA-N. The full InChI is InChI=1S/C30H31ClN4O6S/c1-4-8-21-26(29(37)41-5-2)27(20-17-19(31)10-12-24(20)40-3)34-28(36)25(42-30(34)32-21)16-18-9-11-22(23(15-18)35(38)39)33-13-6-7-14-33/h9-12,15-17,27H,4-8,13-14H2,1-3H3/b25-16-/t27-/m1/s1.
What are the key properties of ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 611.12 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126042484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).