(2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C34H25BrN4O4S2 — CID 124598356

IUPAC(2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(Br)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C34H25BrN4O4S2/c1-20-29(32(40)38-24-7-4-3-5-8-24)30(27-9-6-14-44-27)39-33(41)28(45-34(39)37-20)17-23-15-25(35)31(26(16-23)42-2)43-19-22-12-10-21(18-36)11-13-22/h3-17,30H,19H2,1-2H3,(H,38,40)/b28-17+/t30-/m0/s1
InChIKeyMNTQGNZYRGJURM-UAMLYEQYSA-N
MW697.64 g/mol
LogP6.16
Rot. Bonds8

About (2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 124598356) has the molecular formula C34H25BrN4O4S2 and a molecular weight of 697.64 g/mol. Its IUPAC name is (2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID124598356
Molecular FormulaC34H25BrN4O4S2
Molecular Weight697.64 g/mol
Exact Mass696.05
IUPAC Name(2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(Br)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C34H25BrN4O4S2/c1-20-29(32(40)38-24-7-4-3-5-8-24)30(27-9-6-14-44-27)39-33(41)28(45-34(39)37-20)17-23-15-25(35)31(26(16-23)42-2)43-19-22-12-10-21(18-36)11-13-22/h3-17,30H,19H2,1-2H3,(H,38,40)/b28-17+/t30-/m0/s1
InChIKeyMNTQGNZYRGJURM-UAMLYEQYSA-N
XLogP6.16
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.64
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124530734
(2E,5R)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126095612
2-[2-bromo-4-[[(5S)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 129444838
2-[2-bromo-4-[[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 129444837
ethyl (2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126149794
(2E,5S)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 35793240
(2E,5S)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126095927
ethyl (2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126150939
ethyl (2E,5S)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126168911
(2E,5R)-2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 40737655
ethyl (5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444342
(2Z,5R)-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5455766

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 124598356) is (2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc(Br)c1OCc1ccc(C#N)cc1.
What is the InChIKey of (2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is MNTQGNZYRGJURM-UAMLYEQYSA-N. The full InChI is InChI=1S/C34H25BrN4O4S2/c1-20-29(32(40)38-24-7-4-3-5-8-24)30(27-9-6-14-44-27)39-33(41)28(45-34(39)37-20)17-23-15-25(35)31(26(16-23)42-2)43-19-22-12-10-21(18-36)11-13-22/h3-17,30H,19H2,1-2H3,(H,38,40)/b28-17+/t30-/m0/s1.
What are the key properties of (2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 697.64 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 124598356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).