(2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C34H31FN4O6S — CID 126178376

IUPAC(2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C34H31FN4O6S/c1-21-30(32(41)37-25-6-4-3-5-7-25)31(23-9-11-24(35)12-10-23)39-33(42)28(46-34(39)36-21)19-22-8-13-26(27(18-22)43-2)45-20-29(40)38-14-16-44-17-15-38/h3-13,18-19,31H,14-17,20H2,1-2H3,(H,37,41)/b28-19+/t31-/m0/s1
InChIKeyHGJITORVCYHFIE-SVXDAGRPSA-N
MW642.71 g/mol
LogP3.26
Rot. Bonds8

About (2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126178376) has the molecular formula C34H31FN4O6S and a molecular weight of 642.71 g/mol. Its IUPAC name is (2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126178376
Molecular FormulaC34H31FN4O6S
Molecular Weight642.71 g/mol
Exact Mass642.19
IUPAC Name(2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C34H31FN4O6S/c1-21-30(32(41)37-25-6-4-3-5-7-25)31(23-9-11-24(35)12-10-23)39-33(42)28(46-34(39)36-21)19-22-8-13-26(27(18-22)43-2)45-20-29(40)38-14-16-44-17-15-38/h3-13,18-19,31H,14-17,20H2,1-2H3,(H,37,41)/b28-19+/t31-/m0/s1
InChIKeyHGJITORVCYHFIE-SVXDAGRPSA-N
XLogP3.26
TPSA111.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.71
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2E,5R)-5-(4-chlorophenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126163936
(2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126156935
(2E,5S)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126095723
(2E,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126029304
2-(1,3-benzodioxol-5-ylmethylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3300289
[4-[[(5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenyl] acetate
CID 129444084
2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5071939
(2E)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5345512
(2E,5S)-5-(4-methoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126090433
2-[2-ethoxy-4-[[(5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 129443795
(2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126176921
(2Z,5S)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126165478

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126178376) is (2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of (2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is HGJITORVCYHFIE-SVXDAGRPSA-N. The full InChI is InChI=1S/C34H31FN4O6S/c1-21-30(32(41)37-25-6-4-3-5-7-25)31(23-9-11-24(35)12-10-23)39-33(42)28(46-34(39)36-21)19-22-8-13-26(27(18-22)43-2)45-20-29(40)38-14-16-44-17-15-38/h3-13,18-19,31H,14-17,20H2,1-2H3,(H,37,41)/b28-19+/t31-/m0/s1.
What are the key properties of (2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 642.71 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-(4-fluorophenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126178376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).