(2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C36H35ClN4O3S — CID 126105320

IUPAC(2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-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/c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C36H35ClN4O3S/c1-7-39(8-2)35(43)31-22(4)38-36-41(33(31)32-28-12-10-9-11-24(28)13-18-29(32)44-6)34(42)30(45-36)20-25-19-21(3)40(23(25)5)27-16-14-26(37)15-17-27/h9-20,33H,7-8H2,1-6H3/b30-20+/t33-/m0/s1
InChIKeyNCYVDJBFBSIOQH-NTNOMAAHSA-N
MW639.22 g/mol
LogP6.33
Rot. Bonds7

About (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126105320) has the molecular formula C36H35ClN4O3S and a molecular weight of 639.22 g/mol. Its IUPAC name is (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126105320
Molecular FormulaC36H35ClN4O3S
Molecular Weight639.22 g/mol
Exact Mass638.21
IUPAC Name(2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-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/c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C36H35ClN4O3S/c1-7-39(8-2)35(43)31-22(4)38-36-41(33(31)32-28-12-10-9-11-24(28)13-18-29(32)44-6)34(42)30(45-36)20-25-19-21(3)40(23(25)5)27-16-14-26(37)15-17-27/h9-20,33H,7-8H2,1-6H3/b30-20+/t33-/m0/s1
InChIKeyNCYVDJBFBSIOQH-NTNOMAAHSA-N
XLogP6.33
TPSA68.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.22
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,5R)-2-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-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 126092549
(2Z,5R)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126115352
(2E,5R)-2-(anthracen-9-ylmethylidene)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107849
(2E,5R)-2-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-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 126109523
(2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-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 126109774
(2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126108829
(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2,4,6-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105740
(2E,5R)-2-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126111536
(2E,5S)-N,N-diethyl-2-[(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126108707
(2E,5R)-2-[[5-(4-chlorophenyl)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 126113469
(2E,5R)-N,N-diethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102075
(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

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-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 126105320) is (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-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/c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.
What is the InChIKey of (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is NCYVDJBFBSIOQH-NTNOMAAHSA-N. The full InChI is InChI=1S/C36H35ClN4O3S/c1-7-39(8-2)35(43)31-22(4)38-36-41(33(31)32-28-12-10-9-11-24(28)13-18-29(32)44-6)34(42)30(45-36)20-25-19-21(3)40(23(25)5)27-16-14-26(37)15-17-27/h9-20,33H,7-8H2,1-6H3/b30-20+/t33-/m0/s1.
What are the key properties of (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 639.22 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126105320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).