ethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H24Cl2N6O6S2 — CID 126200267

IUPACethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4n[nH]c(-c5ccc(Cl)cc5Cl)n4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C32H24Cl2N6O6S2/c1-4-46-30(42)26-16(2)35-32-39(27(26)18-6-9-20(45-3)10-7-18)29(41)25(48-32)14-17-5-12-24(23(13-17)40(43)44)47-31-36-28(37-38-31)21-11-8-19(33)15-22(21)34/h5-15,27H,4H2,1-3H3,(H,36,37,38)/b25-14+/t27-/m0/s1
InChIKeyMRPLPEGXWPUXIM-XGLZOBASSA-N
MW723.62 g/mol
LogP5.96
Rot. Bonds9

About ethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126200267) has the molecular formula C32H24Cl2N6O6S2 and a molecular weight of 723.62 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126200267
Molecular FormulaC32H24Cl2N6O6S2
Molecular Weight723.62 g/mol
Exact Mass722.06
IUPAC Nameethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4n[nH]c(-c5ccc(Cl)cc5Cl)n4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C32H24Cl2N6O6S2/c1-4-46-30(42)26-16(2)35-32-39(27(26)18-6-9-20(45-3)10-7-18)29(41)25(48-32)14-17-5-12-24(23(13-17)40(43)44)47-31-36-28(37-38-31)21-11-8-19(33)15-22(21)34/h5-15,27H,4H2,1-3H3,(H,36,37,38)/b25-14+/t27-/m0/s1
InChIKeyMRPLPEGXWPUXIM-XGLZOBASSA-N
XLogP5.96
TPSA154.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.62
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126200925
ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126200040
ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126198614
(2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126198138
ethyl (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99676701
ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126151506
4-[[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate
CID 7031560
ethyl (5R)-2-[(3,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443779
ethyl (2E,5S)-5-(4-ethoxyphenyl)-7-methyl-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98103547
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126151628
ethyl 5-(2-chlorophenyl)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860155
ethyl (2E)-5-(2-chlorophenyl)-2-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46742286

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126200267) is ethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4n[nH]c(-c5ccc(Cl)cc5Cl)n4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is MRPLPEGXWPUXIM-XGLZOBASSA-N. The full InChI is InChI=1S/C32H24Cl2N6O6S2/c1-4-46-30(42)26-16(2)35-32-39(27(26)18-6-9-20(45-3)10-7-18)29(41)25(48-32)14-17-5-12-24(23(13-17)40(43)44)47-31-36-28(37-38-31)21-11-8-19(33)15-22(21)34/h5-15,27H,4H2,1-3H3,(H,36,37,38)/b25-14+/t27-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 723.62 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126200267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).