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

C27H21N3O5S2 — CID 4258149

IUPACmethyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C27H21N3O5S2/c1-35-25(31)16-30-23-13-12-18(37(2,33)34)14-24(23)36-27(30)29-26(32)20-15-22(17-8-4-3-5-9-17)28-21-11-7-6-10-19(20)21/h3-15H,16H2,1-2H3/b29-27-
InChIKeyQVOSZYYXCHUHFO-OHYPFYFLSA-N
MW531.62 g/mol
LogP4.24
Rot. Bonds5

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

methyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4258149) has the molecular formula C27H21N3O5S2 and a molecular weight of 531.62 g/mol. Its IUPAC name is methyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4258149
Molecular FormulaC27H21N3O5S2
Molecular Weight531.62 g/mol
Exact Mass531.09
IUPAC Namemethyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C27H21N3O5S2/c1-35-25(31)16-30-23-13-12-18(37(2,33)34)14-24(23)36-27(30)29-26(32)20-15-22(17-8-4-3-5-9-17)28-21-11-7-6-10-19(20)21/h3-15H,16H2,1-2H3/b29-27-
InChIKeyQVOSZYYXCHUHFO-OHYPFYFLSA-N
XLogP4.24
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(2-methoxy-2-oxoethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4070637
methyl 2-[6-fluoro-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5222238
methyl 2-[2-(2-methoxybenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3307310
ethyl 2-[6-acetamido-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5056243
methyl 2-(2-acetylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
CID 5094796
N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylquinoline-4-carboxamide
CID 4189450
methyl 2-[6-ethoxy-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3664959
ethyl 3-(2-methoxy-2-oxoethyl)-2-(2-thiophen-2-ylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 5216504
methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523489
methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523738
methyl 2-[2-(1-methylimidazole-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 43941086
methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 5076207

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4258149) is methyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is QVOSZYYXCHUHFO-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H21N3O5S2/c1-35-25(31)16-30-23-13-12-18(37(2,33)34)14-24(23)36-27(30)29-26(32)20-15-22(17-8-4-3-5-9-17)28-21-11-7-6-10-19(20)21/h3-15H,16H2,1-2H3/b29-27-.
What are the key properties of methyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 531.62 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methylsulfonyl-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4258149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).