N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide

C28H25N3O2S — CID 43938713

IUPACN-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c(C)cc(C)cc21
InChIInChI=1S/C28H25N3O2S/c1-18-15-19(2)26-25(16-18)31(13-14-33-3)28(34-26)30-27(32)22-17-24(20-9-5-4-6-10-20)29-23-12-8-7-11-21(22)23/h4-12,15-17H,13-14H2,1-3H3/b30-28-
InChIKeyVRSLOWXFIIJJIB-HYOGKJQXSA-N
MW467.59 g/mol
LogP5.92
Rot. Bonds5

About N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide

N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide (PubChem CID 43938713) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide
PubChem CID43938713
Molecular FormulaC28H25N3O2S
Molecular Weight467.59 g/mol
Exact Mass467.17
IUPAC NameN-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c(C)cc(C)cc21
InChIInChI=1S/C28H25N3O2S/c1-18-15-19(2)26-25(16-18)31(13-14-33-3)28(34-26)30-27(32)22-17-24(20-9-5-4-6-10-20)29-23-12-8-7-11-21(22)23/h4-12,15-17H,13-14H2,1-3H3/b30-28-
InChIKeyVRSLOWXFIIJJIB-HYOGKJQXSA-N
XLogP5.92
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40700184
ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 5152643
N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
CID 43944033
methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4070637
2-chloro-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41202345
7-methoxy-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40888935
methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5222238
methyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4258149
2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 40886587
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 7153664
3-butoxy-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40888260
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
CID 5055210

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide (CID 43938713) is N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide is COCCn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c(C)cc(C)cc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide?
The InChIKey is VRSLOWXFIIJJIB-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-18-15-19(2)26-25(16-18)31(13-14-33-3)28(34-26)30-27(32)22-17-24(20-9-5-4-6-10-20)29-23-12-8-7-11-21(22)23/h4-12,15-17H,13-14H2,1-3H3/b30-28-.
What are the key properties of N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide?
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 43938713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).