methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C26H18FN3O3S — CID 5222238

IUPACmethyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(F)ccc21
InChIInChI=1S/C26H18FN3O3S/c1-33-24(31)15-30-22-12-11-17(27)13-23(22)34-26(30)29-25(32)19-14-21(16-7-3-2-4-8-16)28-20-10-6-5-9-18(19)20/h2-14H,15H2,1H3/b29-26-
InChIKeyUCAHEVFNPCEZRV-WCTVFOPTSA-N
MW471.51 g/mol
LogP4.97
Rot. Bonds4

About methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 5222238) has the molecular formula C26H18FN3O3S and a molecular weight of 471.51 g/mol. Its IUPAC name is methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID5222238
Molecular FormulaC26H18FN3O3S
Molecular Weight471.51 g/mol
Exact Mass471.11
IUPAC Namemethyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(F)ccc21
InChIInChI=1S/C26H18FN3O3S/c1-33-24(31)15-30-22-12-11-17(27)13-23(22)34-26(30)29-25(32)19-14-21(16-7-3-2-4-8-16)28-20-10-6-5-9-18(19)20/h2-14H,15H2,1H3/b29-26-
InChIKeyUCAHEVFNPCEZRV-WCTVFOPTSA-N
XLogP4.97
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4070637
methyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4258149
ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5056243
methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3664959
methyl 2-[4,6-difluoro-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3441602
methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4296613
ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 5216504
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
CID 5055210
N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
CID 43944030
ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 5152643
ethyl 2-[6-fluoro-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3603809
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate
CID 4110533

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 5222238) is methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(F)ccc21.
What is the InChIKey of methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is UCAHEVFNPCEZRV-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H18FN3O3S/c1-33-24(31)15-30-22-12-11-17(27)13-23(22)34-26(30)29-25(32)19-14-21(16-7-3-2-4-8-16)28-20-10-6-5-9-18(19)20/h2-14H,15H2,1H3/b29-26-.
What are the key properties of methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 471.51 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5222238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).