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

C30H32N4O7S — CID 126048472

IUPACpropan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-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/c4cc([N+](=O)[O-])ccc4N4CCOCC4)c(=O)n32)cc1
InChIInChI=1S/C30H32N4O7S/c1-5-40-23-9-6-20(7-10-23)27-26(29(36)41-18(2)3)19(4)31-30-33(27)28(35)25(42-30)17-21-16-22(34(37)38)8-11-24(21)32-12-14-39-15-13-32/h6-11,16-18,27H,5,12-15H2,1-4H3/b25-17+/t27-/m0/s1
InChIKeyBBNVONUSQOAVLQ-CSJROMOCSA-N
MW592.67 g/mol
LogP3.33
Rot. Bonds8

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

propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126048472) has the molecular formula C30H32N4O7S and a molecular weight of 592.67 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126048472
Molecular FormulaC30H32N4O7S
Molecular Weight592.67 g/mol
Exact Mass592.20
IUPAC Namepropan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-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/c4cc([N+](=O)[O-])ccc4N4CCOCC4)c(=O)n32)cc1
InChIInChI=1S/C30H32N4O7S/c1-5-40-23-9-6-20(7-10-23)27-26(29(36)41-18(2)3)19(4)31-30-33(27)28(35)25(42-30)17-21-16-22(34(37)38)8-11-24(21)32-12-14-39-15-13-32/h6-11,16-18,27H,5,12-15H2,1-4H3/b25-17+/t27-/m0/s1
InChIKeyBBNVONUSQOAVLQ-CSJROMOCSA-N
XLogP3.33
TPSA125.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-5-(4-methoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6076062
propan-2-yl 7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3350009
methyl 7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3331288
propan-2-yl (2Z,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126075666
propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042916
(2E,5S)-5-(4-methoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126082730
propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055918
ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443992
ethyl (5R)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444028
propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126280482
ethyl (2E,5S)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126002612
ethyl (5R)-5-(4-fluorophenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442251

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126048472) is propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-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/c4cc([N+](=O)[O-])ccc4N4CCOCC4)c(=O)n32)cc1.
What is the InChIKey of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BBNVONUSQOAVLQ-CSJROMOCSA-N. The full InChI is InChI=1S/C30H32N4O7S/c1-5-40-23-9-6-20(7-10-23)27-26(29(36)41-18(2)3)19(4)31-30-33(27)28(35)25(42-30)17-21-16-22(34(37)38)8-11-24(21)32-12-14-39-15-13-32/h6-11,16-18,27H,5,12-15H2,1-4H3/b25-17+/t27-/m0/s1.
What are the key properties of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 592.67 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126048472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).