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

C27H21ClN2O3S — CID 92962299

IUPACethyl (2Z,5S)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1cccc2ccccc12
InChIInChI=1S/C27H21ClN2O3S/c1-3-33-26(32)23-16(2)29-27-30(24(23)21-13-7-10-18-9-4-5-12-20(18)21)25(31)22(34-27)15-17-8-6-11-19(28)14-17/h4-15,24H,3H2,1-2H3/b22-15-/t24-/m0/s1
InChIKeyDFTJJGBXEITPJZ-FCKOQQNDSA-N
MW489.00 g/mol
LogP4.60
Rot. Bonds4

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

ethyl (2Z,5S)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 92962299) has the molecular formula C27H21ClN2O3S and a molecular weight of 489.00 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID92962299
Molecular FormulaC27H21ClN2O3S
Molecular Weight489.00 g/mol
Exact Mass488.10
IUPAC Nameethyl (2Z,5S)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1cccc2ccccc12
InChIInChI=1S/C27H21ClN2O3S/c1-3-33-26(32)23-16(2)29-27-30(24(23)21-13-7-10-18-9-4-5-12-20(18)21)25(31)22(34-27)15-17-8-6-11-19(28)14-17/h4-15,24H,3H2,1-2H3/b22-15-/t24-/m0/s1
InChIKeyDFTJJGBXEITPJZ-FCKOQQNDSA-N
XLogP4.60
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2Z,5S)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 5-(2-chlorophenyl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860964
ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126054012
ethyl (2E)-5-(2-chlorophenyl)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21178697
ethyl (2E,5S)-2-[(4-cyanophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037645
ethyl 5-(4-bromophenyl)-2-[(3-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5261681
ethyl (2E,5S)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036623
ethyl (2Z,5R)-2-(furan-2-ylmethylidene)-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2283732
ethyl 2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4687470
ethyl (2E,5R)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126153036
ethyl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126056374
ethyl (2Z,5R)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126006425
ethyl (2E,5R)-2-[[3-chloro-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124558520

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 92962299) is ethyl (2Z,5S)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1cccc2ccccc12.
What is the InChIKey of ethyl (2Z,5S)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is DFTJJGBXEITPJZ-FCKOQQNDSA-N. The full InChI is InChI=1S/C27H21ClN2O3S/c1-3-33-26(32)23-16(2)29-27-30(24(23)21-13-7-10-18-9-4-5-12-20(18)21)25(31)22(34-27)15-17-8-6-11-19(28)14-17/h4-15,24H,3H2,1-2H3/b22-15-/t24-/m0/s1.
What are the key properties of ethyl (2Z,5S)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 489.00 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[(3-chlorophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 92962299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).