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

C40H37N5O5S — CID 126109137

IUPAC(2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C40H37N5O5S/c1-6-42(7-2)39(47)35-24(3)41-40-44(37(35)36-29-13-9-8-12-27(29)18-21-33(36)50-5)38(46)34(51-40)22-31-25(4)43(32-15-11-10-14-30(31)32)23-26-16-19-28(20-17-26)45(48)49/h8-22,37H,6-7,23H2,1-5H3/b34-22+/t37-/m0/s1
InChIKeyWBFDQTCNDOIZDI-WBRJKWTCSA-N
MW699.83 g/mol
LogP6.49
Rot. Bonds9

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

(2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126109137) has the molecular formula C40H37N5O5S and a molecular weight of 699.83 g/mol. Its IUPAC name is (2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126109137
Molecular FormulaC40H37N5O5S
Molecular Weight699.83 g/mol
Exact Mass699.25
IUPAC Name(2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C40H37N5O5S/c1-6-42(7-2)39(47)35-24(3)41-40-44(37(35)36-29-13-9-8-12-27(29)18-21-33(36)50-5)38(46)34(51-40)22-31-25(4)43(32-15-11-10-14-30(31)32)23-26-16-19-28(20-17-26)45(48)49/h8-22,37H,6-7,23H2,1-5H3/b34-22+/t37-/m0/s1
InChIKeyWBFDQTCNDOIZDI-WBRJKWTCSA-N
XLogP6.49
TPSA111.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.83
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E,5S)-N,N-diethyl-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126104135
(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126106451
(2E,5R)-N,N-diethyl-2-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126114437
(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)-N,N-diethyl-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107777
(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
(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,5R)-N,N-diethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102075
(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
(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126100117
(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)-N,N-diethyl-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126109896

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126109137) is (2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.
What is the InChIKey of (2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is WBFDQTCNDOIZDI-WBRJKWTCSA-N. The full InChI is InChI=1S/C40H37N5O5S/c1-6-42(7-2)39(47)35-24(3)41-40-44(37(35)36-29-13-9-8-12-27(29)18-21-33(36)50-5)38(46)34(51-40)22-31-25(4)43(32-15-11-10-14-30(31)32)23-26-16-19-28(20-17-26)45(48)49/h8-22,37H,6-7,23H2,1-5H3/b34-22+/t37-/m0/s1.
What are the key properties of (2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 699.83 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126109137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).