(2E,5R)-2-[[5-(3,4-dichlorophenyl)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

C31H29Cl2N3O5S — CID 126109153

IUPAC(2E,5R)-2-[[5-(3,4-dichlorophenyl)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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C31H29Cl2N3O5S/c1-6-35(7-2)30(38)27-17(3)34-31-36(28(27)21-15-19(39-4)9-13-25(21)40-5)29(37)26(42-31)16-20-10-12-24(41-20)18-8-11-22(32)23(33)14-18/h8-16,28H,6-7H2,1-5H3/b26-16+/t28-/m1/s1
InChIKeyWDCRBPVWOOYRIC-UQDCTOEPSA-N
MW626.56 g/mol
LogP5.69
Rot. Bonds8

About (2E,5R)-2-[[5-(3,4-dichlorophenyl)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

(2E,5R)-2-[[5-(3,4-dichlorophenyl)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 (PubChem CID 126109153) has the molecular formula C31H29Cl2N3O5S and a molecular weight of 626.56 g/mol. Its IUPAC name is (2E,5R)-2-[[5-(3,4-dichlorophenyl)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.

Molecular Properties

Compound Name(2E,5R)-2-[[5-(3,4-dichlorophenyl)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
PubChem CID126109153
Molecular FormulaC31H29Cl2N3O5S
Molecular Weight626.56 g/mol
Exact Mass625.12
IUPAC Name(2E,5R)-2-[[5-(3,4-dichlorophenyl)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
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C31H29Cl2N3O5S/c1-6-35(7-2)30(38)27-17(3)34-31-36(28(27)21-15-19(39-4)9-13-25(21)40-5)29(37)26(42-31)16-20-10-12-24(41-20)18-8-11-22(32)23(33)14-18/h8-16,28H,6-7H2,1-5H3/b26-16+/t28-/m1/s1
InChIKeyWDCRBPVWOOYRIC-UQDCTOEPSA-N
XLogP5.69
TPSA86.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.56
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2E,5R)-2-[[5-(3,4-dichlorophenyl)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 with MolForge

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Related Compounds

(2E,5S)-2-[[5-(2,5-dichloro-4-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 126104804
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113554
(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,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126097847
ethyl (2Z)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343755
ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2290151
(2E,5R)-2-[(4,5-dibromofuran-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 126107589
(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
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98626035
ethyl 5-(2,5-dimethoxyphenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871671
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293851
(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

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[[5-(3,4-dichlorophenyl)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?
The IUPAC name of (2E,5R)-2-[[5-(3,4-dichlorophenyl)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 126109153) is (2E,5R)-2-[[5-(3,4-dichlorophenyl)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.
What is the SMILES notation for (2E,5R)-2-[[5-(3,4-dichlorophenyl)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?
The canonical SMILES for (2E,5R)-2-[[5-(3,4-dichlorophenyl)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 is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (2E,5R)-2-[[5-(3,4-dichlorophenyl)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?
The InChIKey is WDCRBPVWOOYRIC-UQDCTOEPSA-N. The full InChI is InChI=1S/C31H29Cl2N3O5S/c1-6-35(7-2)30(38)27-17(3)34-31-36(28(27)21-15-19(39-4)9-13-25(21)40-5)29(37)26(42-31)16-20-10-12-24(41-20)18-8-11-22(32)23(33)14-18/h8-16,28H,6-7H2,1-5H3/b26-16+/t28-/m1/s1.
What are the key properties of (2E,5R)-2-[[5-(3,4-dichlorophenyl)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?
(2E,5R)-2-[[5-(3,4-dichlorophenyl)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 has a molecular weight of 626.56 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-2-[[5-(3,4-dichlorophenyl)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 is sourced from PubChem (CID 126109153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).