(2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C31H34BrN3O6S — CID 126112553

IUPAC(2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESC=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC
InChIInChI=1S/C31H34BrN3O6S/c1-8-13-41-28-22(32)14-19(15-24(28)40-7)16-25-29(36)35-27(21-17-20(38-5)11-12-23(21)39-6)26(18(4)33-31(35)42-25)30(37)34(9-2)10-3/h8,11-12,14-17,27H,1,9-10,13H2,2-7H3/b25-16+/t27-/m0/s1
InChIKeyMRNBOBDOBTZFTO-QPJBPQEWSA-N
MW656.60 g/mol
LogP4.46
Rot. Bonds11

About (2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126112553) has the molecular formula C31H34BrN3O6S and a molecular weight of 656.60 g/mol. Its IUPAC name is (2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126112553
Molecular FormulaC31H34BrN3O6S
Molecular Weight656.60 g/mol
Exact Mass655.14
IUPAC Name(2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESC=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC
InChIInChI=1S/C31H34BrN3O6S/c1-8-13-41-28-22(32)14-19(15-24(28)40-7)16-25-29(36)35-27(21-17-20(38-5)11-12-23(21)39-6)26(18(4)33-31(35)42-25)30(37)34(9-2)10-3/h8,11-12,14-17,27H,1,9-10,13H2,2-7H3/b25-16+/t27-/m0/s1
InChIKeyMRNBOBDOBTZFTO-QPJBPQEWSA-N
XLogP4.46
TPSA91.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.60
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98219742
(2E,5R)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107335
(2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126111076
(2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126100400
(2E,5S)-5-(2,5-dimethoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126109392
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102745
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126100667
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126100666
(2E,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126099957
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126099416
ethyl 2-[4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126102533
ethyl 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126102542

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126112553) is (2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC.
What is the InChIKey of (2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is MRNBOBDOBTZFTO-QPJBPQEWSA-N. The full InChI is InChI=1S/C31H34BrN3O6S/c1-8-13-41-28-22(32)14-19(15-24(28)40-7)16-25-29(36)35-27(21-17-20(38-5)11-12-23(21)39-6)26(18(4)33-31(35)42-25)30(37)34(9-2)10-3/h8,11-12,14-17,27H,1,9-10,13H2,2-7H3/b25-16+/t27-/m0/s1.
What are the key properties of (2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 656.60 g/mol, XLogP of 4.46, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126112553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).