(2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C39H35ClN4O3S — CID 126109774

IUPAC(2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C39H35ClN4O3S/c1-5-42(6-2)38(46)34-24(3)41-39-44(36(34)35-30-13-8-7-11-26(30)17-20-32(35)47-4)37(45)33(48-39)21-27-23-43(31-14-10-9-12-29(27)31)22-25-15-18-28(40)19-16-25/h7-21,23,36H,5-6,22H2,1-4H3/b33-21+/t36-/m0/s1
InChIKeyWONGLACSADXMCD-DWBFVIGNSA-N
MW675.25 g/mol
LogP6.92
Rot. Bonds8

About (2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126109774) has the molecular formula C39H35ClN4O3S and a molecular weight of 675.25 g/mol. Its IUPAC name is (2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126109774
Molecular FormulaC39H35ClN4O3S
Molecular Weight675.25 g/mol
Exact Mass674.21
IUPAC Name(2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C39H35ClN4O3S/c1-5-42(6-2)38(46)34-24(3)41-39-44(36(34)35-30-13-8-7-11-26(30)17-20-32(35)47-4)37(45)33(48-39)21-27-23-43(31-14-10-9-12-29(27)31)22-25-15-18-28(40)19-16-25/h7-21,23,36H,5-6,22H2,1-4H3/b33-21+/t36-/m0/s1
InChIKeyWONGLACSADXMCD-DWBFVIGNSA-N
XLogP6.92
TPSA68.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.25
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103723
(2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-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 126115046
(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
(2Z,5R)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126115352
(2E,5R)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113072
(2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-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 126105320
(2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126108829
(2E,5R)-2-(anthracen-9-ylmethylidene)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107849
(2E,5R)-2-[[5-(4-chlorophenyl)furan-2-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 126113469
(2E,5R)-2-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126111536
(2E,5S)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-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 126112531
(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

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-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 126109774) is (2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.
What is the InChIKey of (2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is WONGLACSADXMCD-DWBFVIGNSA-N. The full InChI is InChI=1S/C39H35ClN4O3S/c1-5-42(6-2)38(46)34-24(3)41-39-44(36(34)35-30-13-8-7-11-26(30)17-20-32(35)47-4)37(45)33(48-39)21-27-23-43(31-14-10-9-12-29(27)31)22-25-15-18-28(40)19-16-25/h7-21,23,36H,5-6,22H2,1-4H3/b33-21+/t36-/m0/s1.
What are the key properties of (2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 675.25 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126109774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).