(2E,5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C31H23N3O6S — CID 98275117

IUPAC(2E,5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n21
InChIInChI=1S/C31H23N3O6S/c1-17-27(18(2)35)29(28-23-10-5-4-7-19(23)11-13-25(28)39-3)33-30(36)26(41-31(33)32-17)16-22-12-14-24(40-22)20-8-6-9-21(15-20)34(37)38/h4-16,29H,1-3H3/b26-16+/t29-/m1/s1
InChIKeyKVWUUTQTCWSKMS-YIECNSLDSA-N
MW565.61 g/mol
LogP5.15
Rot. Bonds6

About (2E,5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2E,5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 98275117) has the molecular formula C31H23N3O6S and a molecular weight of 565.61 g/mol. Its IUPAC name is (2E,5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

Compound Name(2E,5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
PubChem CID98275117
Molecular FormulaC31H23N3O6S
Molecular Weight565.61 g/mol
Exact Mass565.13
IUPAC Name(2E,5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n21
InChIInChI=1S/C31H23N3O6S/c1-17-27(18(2)35)29(28-23-10-5-4-7-19(23)11-13-25(28)39-3)33-30(36)26(41-31(33)32-17)16-22-12-14-24(40-22)20-8-6-9-21(15-20)34(37)38/h4-16,29H,1-3H3/b26-16+/t29-/m1/s1
InChIKeyKVWUUTQTCWSKMS-YIECNSLDSA-N
XLogP5.15
TPSA116.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.61
LogP ≤ 55.15
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

ethyl (2Z,5R)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98122625
ethyl (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206774
(2E,5S)-2-[[5-(3-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 126111530
(2E,5R)-2-[[5-(4-acetylphenyl)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 126104887
ethyl (2Z,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293963
ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206799
ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207970
ethyl (2Z)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343867
ethyl (2E,5R)-5-(2,5-dimethoxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2298030
ethyl (2E,5S)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99681932
ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3262306
(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

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The IUPAC name of (2E,5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 98275117) is (2E,5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.
What is the SMILES notation for (2E,5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The canonical SMILES for (2E,5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n21.
What is the InChIKey of (2E,5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The InChIKey is KVWUUTQTCWSKMS-YIECNSLDSA-N. The full InChI is InChI=1S/C31H23N3O6S/c1-17-27(18(2)35)29(28-23-10-5-4-7-19(23)11-13-25(28)39-3)33-30(36)26(41-31(33)32-17)16-22-12-14-24(40-22)20-8-6-9-21(15-20)34(37)38/h4-16,29H,1-3H3/b26-16+/t29-/m1/s1.
What are the key properties of (2E,5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
(2E,5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 565.61 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-6-acetyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 98275117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).