(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C38H37N3O5S — CID 126105377

IUPAC(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OCc4ccccc4)ccc4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C38H37N3O5S/c1-6-40(7-2)37(43)34-24(3)39-38-41(35(34)30-21-27(44-4)18-20-31(30)45-5)36(42)33(47-38)22-29-28-16-12-11-15-26(28)17-19-32(29)46-23-25-13-9-8-10-14-25/h8-22,35H,6-7,23H2,1-5H3/b33-22+/t35-/m0/s1
InChIKeyPRSPBFUNKTVBJQ-GTIUJOIGSA-N
MW647.80 g/mol
LogP5.85
Rot. Bonds10

About (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126105377) has the molecular formula C38H37N3O5S and a molecular weight of 647.80 g/mol. Its IUPAC name is (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126105377
Molecular FormulaC38H37N3O5S
Molecular Weight647.80 g/mol
Exact Mass647.25
IUPAC Name(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OCc4ccccc4)ccc4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C38H37N3O5S/c1-6-40(7-2)37(43)34-24(3)39-38-41(35(34)30-21-27(44-4)18-20-31(30)45-5)36(42)33(47-38)22-29-28-16-12-11-15-26(28)17-19-32(29)46-23-25-13-9-8-10-14-25/h8-22,35H,6-7,23H2,1-5H3/b33-22+/t35-/m0/s1
InChIKeyPRSPBFUNKTVBJQ-GTIUJOIGSA-N
XLogP5.85
TPSA82.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2E,5S)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126115512
(2E,5R)-2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126115511
(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126110213
(2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113993
(2E,5R)-2-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126109523
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126112554
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126115027
(2E,5R)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126101004
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126114708
(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2,4,6-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105740
ethyl 2-[1-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]naphthalen-2-yl]oxyacetate
CID 126103725
(2E,5S)-5-(4-chlorophenyl)-2-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103671

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126105377) is (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(OCc4ccccc4)ccc4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is PRSPBFUNKTVBJQ-GTIUJOIGSA-N. The full InChI is InChI=1S/C38H37N3O5S/c1-6-40(7-2)37(43)34-24(3)39-38-41(35(34)30-21-27(44-4)18-20-31(30)45-5)36(42)33(47-38)22-29-28-16-12-11-15-26(28)17-19-32(29)46-23-25-13-9-8-10-14-25/h8-22,35H,6-7,23H2,1-5H3/b33-22+/t35-/m0/s1.
What are the key properties of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 647.80 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126105377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).