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

C37H30ClN3O4S2 — CID 3389469

IUPACethyl 2-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cn(CCOc4ccc(Cl)c(C)c4)c4ccccc34)c(=O)n2C1c1cccs1
InChIInChI=1S/C37H30ClN3O4S2/c1-3-44-36(43)32-33(24-10-5-4-6-11-24)39-37-41(34(32)30-14-9-19-46-30)35(42)31(47-37)21-25-22-40(29-13-8-7-12-27(25)29)17-18-45-26-15-16-28(38)23(2)20-26/h4-16,19-22,34H,3,17-18H2,1-2H3
InChIKeyHLNHYTPANDHBKK-UHFFFAOYSA-N
MW680.25 g/mol
LogP6.99
Rot. Bonds9

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

ethyl 2-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3389469) has the molecular formula C37H30ClN3O4S2 and a molecular weight of 680.25 g/mol. Its IUPAC name is ethyl 2-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3389469
Molecular FormulaC37H30ClN3O4S2
Molecular Weight680.25 g/mol
Exact Mass679.14
IUPAC Nameethyl 2-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cn(CCOc4ccc(Cl)c(C)c4)c4ccccc34)c(=O)n2C1c1cccs1
InChIInChI=1S/C37H30ClN3O4S2/c1-3-44-36(43)32-33(24-10-5-4-6-11-24)39-37-41(34(32)30-14-9-19-46-30)35(42)31(47-37)21-25-22-40(29-13-8-7-12-27(25)29)17-18-45-26-15-16-28(38)23(2)20-26/h4-16,19-22,34H,3,17-18H2,1-2H3
InChIKeyHLNHYTPANDHBKK-UHFFFAOYSA-N
XLogP6.99
TPSA74.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.25
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl (5S)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444131
ethyl (2Z)-2-[(4-methylnaphthalen-1-yl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21234499
ethyl (2Z,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154773
ethyl 7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871610
ethyl 2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3645709
ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207512
ethyl (2Z,5R)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2717585
ethyl (2Z,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2717587
ethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2717588
ethyl (2Z,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2722461
ethyl (5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442932
ethyl (2E,5R)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99658167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3389469) is ethyl 2-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cn(CCOc4ccc(Cl)c(C)c4)c4ccccc34)c(=O)n2C1c1cccs1.
What is the InChIKey of ethyl 2-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HLNHYTPANDHBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30ClN3O4S2/c1-3-44-36(43)32-33(24-10-5-4-6-11-24)39-37-41(34(32)30-14-9-19-46-30)35(42)31(47-37)21-25-22-40(29-13-8-7-12-27(25)29)17-18-45-26-15-16-28(38)23(2)20-26/h4-16,19-22,34H,3,17-18H2,1-2H3.
What are the key properties of ethyl 2-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 2-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 680.25 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3389469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).