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

C31H34N4O6S — CID 126280482

IUPACpropan-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
SMILESCOc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4N4CCC(C)CC4)c(=O)n32)c1
InChIInChI=1S/C31H34N4O6S/c1-18(2)41-30(37)27-20(4)32-31-34(28(27)21-7-6-8-24(16-21)40-5)29(36)26(42-31)17-22-15-23(35(38)39)9-10-25(22)33-13-11-19(3)12-14-33/h6-10,15-19,28H,11-14H2,1-5H3/b26-17-/t28-/m0/s1
InChIKeyVUIDPJBHNMGFEF-ASZNLBCTSA-N
MW590.70 g/mol
LogP4.34
Rot. Bonds7

About 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

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 (PubChem CID 126280482) has the molecular formula C31H34N4O6S and a molecular weight of 590.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID126280482
Molecular FormulaC31H34N4O6S
Molecular Weight590.70 g/mol
Exact Mass590.22
IUPAC Namepropan-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
SMILESCOc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4N4CCC(C)CC4)c(=O)n32)c1
InChIInChI=1S/C31H34N4O6S/c1-18(2)41-30(37)27-20(4)32-31-34(28(27)21-7-6-8-24(16-21)40-5)29(36)26(42-31)17-22-15-23(35(38)39)9-10-25(22)33-13-11-19(3)12-14-33/h6-10,15-19,28H,11-14H2,1-5H3/b26-17-/t28-/m0/s1
InChIKeyVUIDPJBHNMGFEF-ASZNLBCTSA-N
XLogP4.34
TPSA116.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.70
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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
(2E,5S)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126279362
ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126281169
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
propan-2-yl (2Z,5S)-5-(3-methoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126058094
propan-2-yl (2E)-5-(3-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11840146
(2E,5R)-5-(4-chlorophenyl)-7-methyl-2-[[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126280254
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
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
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 (2E)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21230495

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4N4CCC(C)CC4)c(=O)n32)c1.
What is the InChIKey of 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?
The InChIKey is VUIDPJBHNMGFEF-ASZNLBCTSA-N. The full InChI is InChI=1S/C31H34N4O6S/c1-18(2)41-30(37)27-20(4)32-31-34(28(27)21-7-6-8-24(16-21)40-5)29(36)26(42-31)17-22-15-23(35(38)39)9-10-25(22)33-13-11-19(3)12-14-33/h6-10,15-19,28H,11-14H2,1-5H3/b26-17-/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 590.70 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126280482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).