methyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H27ClN2O3S2 — CID 126044466

IUPACmethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(SCc4ccc(Cl)cc4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C34H27ClN2O3S2/c1-3-27-30(33(39)40-2)31(22-9-5-4-6-10-22)37-32(38)29(42-34(37)36-27)19-23-15-18-28(26-12-8-7-11-25(23)26)41-20-21-13-16-24(35)17-14-21/h4-19,31H,3,20H2,1-2H3/b29-19-/t31-/m1/s1
InChIKeyOIPBYOQISYONAP-WOSHRIRTSA-N
MW611.19 g/mol
LogP6.90
Rot. Bonds7

About methyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126044466) has the molecular formula C34H27ClN2O3S2 and a molecular weight of 611.19 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126044466
Molecular FormulaC34H27ClN2O3S2
Molecular Weight611.19 g/mol
Exact Mass610.12
IUPAC Namemethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(SCc4ccc(Cl)cc4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C34H27ClN2O3S2/c1-3-27-30(33(39)40-2)31(22-9-5-4-6-10-22)37-32(38)29(42-34(37)36-27)19-23-15-18-28(26-12-8-7-11-25(23)26)41-20-21-13-16-24(35)17-14-21/h4-19,31H,3,20H2,1-2H3/b29-19-/t31-/m1/s1
InChIKeyOIPBYOQISYONAP-WOSHRIRTSA-N
XLogP6.90
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.19
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate 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

methyl (2Z,5S)-2-[(4-benzylsulfanylnaphthalen-1-yl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044946
methyl (2Z,5R)-7-ethyl-2-[(4-methylsulfanylnaphthalen-1-yl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047559
methyl (2Z,5R)-2-[[4-[(2S)-butan-2-yl]sulfanylnaphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053039
methyl (2E,5S)-2-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126050972
methyl (2Z,5R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048952
methyl (2Z,5S)-7-ethyl-2-[(2-methylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041150
methyl (2Z,5R)-2-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042574
methyl (2E,5R)-2-[[2-[(4-chlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037339
methyl (2Z,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126049530
methyl (2E,5R)-2-[[2-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038286
methyl (2E,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038306
methyl (2E,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036013

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126044466) is methyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(SCc4ccc(Cl)cc4)c4ccccc34)c2=O)=N1.
What is the InChIKey of methyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is OIPBYOQISYONAP-WOSHRIRTSA-N. The full InChI is InChI=1S/C34H27ClN2O3S2/c1-3-27-30(33(39)40-2)31(22-9-5-4-6-10-22)37-32(38)29(42-34(37)36-27)19-23-15-18-28(26-12-8-7-11-25(23)26)41-20-21-13-16-24(35)17-14-21/h4-19,31H,3,20H2,1-2H3/b29-19-/t31-/m1/s1.
What are the key properties of methyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 611.19 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methylsulfanyl]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126044466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).