ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H29ClN2O5S — CID 124586597

IUPACethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccccc4Cl)cc3)c(=O)n2[C@H]1c1cccc(OC)c1
InChIInChI=1S/C36H29ClN2O5S/c1-3-43-35(41)31-32(24-10-5-4-6-11-24)38-36-39(33(31)25-13-9-14-28(21-25)42-2)34(40)30(45-36)20-23-16-18-27(19-17-23)44-22-26-12-7-8-15-29(26)37/h4-21,33H,3,22H2,1-2H3/b30-20-/t33-/m0/s1
InChIKeyNKAVGYRKWAPZES-JOHYPREOSA-N
MW637.16 g/mol
LogP6.18
Rot. Bonds9

About ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124586597) has the molecular formula C36H29ClN2O5S and a molecular weight of 637.16 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124586597
Molecular FormulaC36H29ClN2O5S
Molecular Weight637.16 g/mol
Exact Mass636.15
IUPAC Nameethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccccc4Cl)cc3)c(=O)n2[C@H]1c1cccc(OC)c1
InChIInChI=1S/C36H29ClN2O5S/c1-3-43-35(41)31-32(24-10-5-4-6-11-24)38-36-39(33(31)25-13-9-14-28(21-25)42-2)34(40)30(45-36)20-23-16-18-27(19-17-23)44-22-26-12-7-8-15-29(26)37/h4-21,33H,3,22H2,1-2H3/b30-20-/t33-/m0/s1
InChIKeyNKAVGYRKWAPZES-JOHYPREOSA-N
XLogP6.18
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.16
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207439
ethyl (2Z)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206735
ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004565
ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586714
ethyl (2Z,5R)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557222
2-[4-[[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 7000233
ethyl (2Z)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207547
ethyl (2E,5S)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126022769
ethyl (2Z,5S)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557271
ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004772
ethyl (2Z,5S)-2-[(4-tert-butylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126000826
ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2720827

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124586597) is ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccccc4Cl)cc3)c(=O)n2[C@H]1c1cccc(OC)c1.
What is the InChIKey of ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NKAVGYRKWAPZES-JOHYPREOSA-N. The full InChI is InChI=1S/C36H29ClN2O5S/c1-3-43-35(41)31-32(24-10-5-4-6-11-24)38-36-39(33(31)25-13-9-14-28(21-25)42-2)34(40)30(45-36)20-23-16-18-27(19-17-23)44-22-26-12-7-8-15-29(26)37/h4-21,33H,3,22H2,1-2H3/b30-20-/t33-/m0/s1.
What are the key properties of ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 637.16 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124586597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).