ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H31Cl2N3O4S — CID 126042175

IUPACethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C35H31Cl2N3O4S/c1-4-8-27-31(34(42)44-5-2)32(26-18-24(37)15-16-29(26)43-3)40-33(41)30(45-35(40)38-27)17-22-20-39(28-10-7-6-9-25(22)28)19-21-11-13-23(36)14-12-21/h6-7,9-18,20,32H,4-5,8,19H2,1-3H3/b30-17+/t32-/m0/s1
InChIKeyKCNYUEZYMMXSCE-DBHVVYFFSA-N
MW660.62 g/mol
LogP6.90
Rot. Bonds9

About ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126042175) has the molecular formula C35H31Cl2N3O4S and a molecular weight of 660.62 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126042175
Molecular FormulaC35H31Cl2N3O4S
Molecular Weight660.62 g/mol
Exact Mass659.14
IUPAC Nameethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C35H31Cl2N3O4S/c1-4-8-27-31(34(42)44-5-2)32(26-18-24(37)15-16-29(26)43-3)40-33(41)30(45-35(40)38-27)17-22-20-39(28-10-7-6-9-25(22)28)19-21-11-13-23(36)14-12-21/h6-7,9-18,20,32H,4-5,8,19H2,1-3H3/b30-17+/t32-/m0/s1
InChIKeyKCNYUEZYMMXSCE-DBHVVYFFSA-N
XLogP6.90
TPSA74.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.62
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039542
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053317
ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126035979
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(1-propan-2-ylindol-3-yl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036051
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043671
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[(5-chloro-2-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038228
ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046776
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043654
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047523
ethyl (2E,5R)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043944
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126057178
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[(3-iodo-4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046005

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126042175) is ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)c2=O)=N1.
What is the InChIKey of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is KCNYUEZYMMXSCE-DBHVVYFFSA-N. The full InChI is InChI=1S/C35H31Cl2N3O4S/c1-4-8-27-31(34(42)44-5-2)32(26-18-24(37)15-16-29(26)43-3)40-33(41)30(45-35(40)38-27)17-22-20-39(28-10-7-6-9-25(22)28)19-21-11-13-23(36)14-12-21/h6-7,9-18,20,32H,4-5,8,19H2,1-3H3/b30-17+/t32-/m0/s1.
What are the key properties of ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 660.62 g/mol, XLogP of 6.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126042175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).