methyl 4-chloro-2-[5-[(Z)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate

C32H30ClN3O6S — CID 126201677

IUPACmethyl 4-chloro-2-[5-[(Z)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(Cl)ccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1ccccc1OC
InChIInChI=1S/C32H30ClN3O6S/c1-6-35(7-2)30(38)27-18(3)34-32-36(28(27)22-10-8-9-11-24(22)40-4)29(37)26(43-32)17-20-13-15-25(42-20)23-16-19(33)12-14-21(23)31(39)41-5/h8-17,28H,6-7H2,1-5H3/b26-17-/t28-/m1/s1
InChIKeyUROYOIJBKIEEKG-YNMQQHPQSA-N
MW620.13 g/mol
LogP4.81
Rot. Bonds8

About methyl 4-chloro-2-[5-[(Z)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate

methyl 4-chloro-2-[5-[(Z)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126201677) has the molecular formula C32H30ClN3O6S and a molecular weight of 620.13 g/mol. Its IUPAC name is methyl 4-chloro-2-[5-[(Z)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[5-[(Z)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
PubChem CID126201677
Molecular FormulaC32H30ClN3O6S
Molecular Weight620.13 g/mol
Exact Mass619.15
IUPAC Namemethyl 4-chloro-2-[5-[(Z)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(Cl)ccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1ccccc1OC
InChIInChI=1S/C32H30ClN3O6S/c1-6-35(7-2)30(38)27-18(3)34-32-36(28(27)22-10-8-9-11-24(22)40-4)29(37)26(43-32)17-20-13-15-25(42-20)23-16-19(33)12-14-21(23)31(39)41-5/h8-17,28H,6-7H2,1-5H3/b26-17-/t28-/m1/s1
InChIKeyUROYOIJBKIEEKG-YNMQQHPQSA-N
XLogP4.81
TPSA103.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.13
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126112294
methyl 2-[5-[(Z)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
CID 126198427
methyl 4-chloro-2-[5-[(Z)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
CID 126199939
(2E,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126108112
(2E,5S)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126092062
ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6272340
(2E,5S)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126112962
(2E,5R)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113317
(2E,5R)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126090649
(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103124
(2E,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126126188
propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126201413

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[5-[(Z)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-chloro-2-[5-[(Z)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate (CID 126201677) is methyl 4-chloro-2-[5-[(Z)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[5-[(Z)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-chloro-2-[5-[(Z)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(Cl)ccc4C(=O)OC)o3)c(=O)n2[C@@H]1c1ccccc1OC.
What is the InChIKey of methyl 4-chloro-2-[5-[(Z)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is UROYOIJBKIEEKG-YNMQQHPQSA-N. The full InChI is InChI=1S/C32H30ClN3O6S/c1-6-35(7-2)30(38)27-18(3)34-32-36(28(27)22-10-8-9-11-24(22)40-4)29(37)26(43-32)17-20-13-15-25(42-20)23-16-19(33)12-14-21(23)31(39)41-5/h8-17,28H,6-7H2,1-5H3/b26-17-/t28-/m1/s1.
What are the key properties of methyl 4-chloro-2-[5-[(Z)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate?
methyl 4-chloro-2-[5-[(Z)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 620.13 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[5-[(Z)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126201677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).