methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H23ClFN3O3S — CID 4216534

IUPACmethyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3cn(Cc4ccc(F)cc4Cl)c4ccccc34)c(=O)n2C1c1ccccc1
InChIInChI=1S/C31H23ClFN3O3S/c1-18-27(30(38)39-2)28(19-8-4-3-5-9-19)36-29(37)26(40-31(36)34-18)14-21-17-35(25-11-7-6-10-23(21)25)16-20-12-13-22(33)15-24(20)32/h3-15,17,28H,16H2,1-2H3
InChIKeyNIHQDNQHRQXCLJ-UHFFFAOYSA-N
MW572.06 g/mol
LogP5.20
Rot. Bonds5

About methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4216534) has the molecular formula C31H23ClFN3O3S and a molecular weight of 572.06 g/mol. Its IUPAC name is methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID4216534
Molecular FormulaC31H23ClFN3O3S
Molecular Weight572.06 g/mol
Exact Mass571.11
IUPAC Namemethyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3cn(Cc4ccc(F)cc4Cl)c4ccccc34)c(=O)n2C1c1ccccc1
InChIInChI=1S/C31H23ClFN3O3S/c1-18-27(30(38)39-2)28(19-8-4-3-5-9-19)36-29(37)26(40-31(36)34-18)14-21-17-35(25-11-7-6-10-23(21)25)16-20-12-13-22(33)15-24(20)32/h3-15,17,28H,16H2,1-2H3
InChIKeyNIHQDNQHRQXCLJ-UHFFFAOYSA-N
XLogP5.20
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.06
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21170478
ethyl 2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3384743
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
ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124649590
ethyl (2E,5S)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124534143
(2Z,5S)-5-(4-chlorophenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124649905
ethyl (2E,5S)-2-[(1-benzylindol-3-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98075286
methyl (2Z,5S)-7-ethyl-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036287
ethyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124649778
ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586918
methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040336
ethyl (2E)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21170477

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4216534) is methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cn(Cc4ccc(F)cc4Cl)c4ccccc34)c(=O)n2C1c1ccccc1.
What is the InChIKey of methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NIHQDNQHRQXCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClFN3O3S/c1-18-27(30(38)39-2)28(19-8-4-3-5-9-19)36-29(37)26(40-31(36)34-18)14-21-17-35(25-11-7-6-10-23(21)25)16-20-12-13-22(33)15-24(20)32/h3-15,17,28H,16H2,1-2H3.
What are the key properties of methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 572.06 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4216534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).