methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C26H22ClN3O5S2 — CID 43942070

IUPACmethyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C26H22ClN3O5S2/c1-35-23(31)16-29-24-20(27)8-4-10-22(24)36-26(29)28-25(32)18-11-13-19(14-12-18)37(33,34)30-15-5-7-17-6-2-3-9-21(17)30/h2-4,6,8-14H,5,7,15-16H2,1H3/b28-26-
InChIKeyFQIGJYYQIIMGQW-SGEDCAFJSA-N
MW556.07 g/mol
LogP4.41
Rot. Bonds5

About methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942070) has the molecular formula C26H22ClN3O5S2 and a molecular weight of 556.07 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43942070
Molecular FormulaC26H22ClN3O5S2
Molecular Weight556.07 g/mol
Exact Mass555.07
IUPAC Namemethyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C26H22ClN3O5S2/c1-35-23(31)16-29-24-20(27)8-4-10-22(24)36-26(29)28-25(32)18-11-13-19(14-12-18)37(33,34)30-15-5-7-17-6-2-3-9-21(17)30/h2-4,6,8-14H,5,7,15-16H2,1H3/b28-26-
InChIKeyFQIGJYYQIIMGQW-SGEDCAFJSA-N
XLogP4.41
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.07
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[5-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 43942332
N-(4,6-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 3506669
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885917
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885918
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 43946205
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 43946203
ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43941920
methyl 2-[4,5-dichloro-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942008
methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942093
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 3347992
methyl 2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3633216
methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate
CID 7153650

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43942070) is methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cccc(Cl)c21.
What is the InChIKey of methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is FQIGJYYQIIMGQW-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H22ClN3O5S2/c1-35-23(31)16-29-24-20(27)8-4-10-22(24)36-26(29)28-25(32)18-11-13-19(14-12-18)37(33,34)30-15-5-7-17-6-2-3-9-21(17)30/h2-4,6,8-14H,5,7,15-16H2,1H3/b28-26-.
What are the key properties of methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 556.07 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).