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

C28H27N3O5S2 — CID 43941634

IUPACethyl 2-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cccc(C)c21
InChIInChI=1S/C28H27N3O5S2/c1-3-36-25(32)18-31-26-19(2)7-6-10-24(26)37-28(31)29-27(33)21-11-13-23(14-12-21)38(34,35)30-16-15-20-8-4-5-9-22(20)17-30/h4-14H,3,15-18H2,1-2H3/b29-28-
InChIKeyBSBLKYVLJWLWBU-ZIADKAODSA-N
MW549.67 g/mol
LogP4.06
Rot. Bonds6

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

ethyl 2-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941634) has the molecular formula C28H27N3O5S2 and a molecular weight of 549.67 g/mol. Its IUPAC name is ethyl 2-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
PubChem CID43941634
Molecular FormulaC28H27N3O5S2
Molecular Weight549.67 g/mol
Exact Mass549.14
IUPAC Nameethyl 2-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cccc(C)c21
InChIInChI=1S/C28H27N3O5S2/c1-3-36-25(32)18-31-26-19(2)7-6-10-24(26)37-28(31)29-27(33)21-11-13-23(14-12-21)38(34,35)30-16-15-20-8-4-5-9-22(20)17-30/h4-14H,3,15-18H2,1-2H3/b29-28-
InChIKeyBSBLKYVLJWLWBU-ZIADKAODSA-N
XLogP4.06
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[4,6-dichloro-2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941629
N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 5189423
ethyl 2-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43941920
ethyl 2-[2-(4-piperidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3445161
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204036
ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203863
ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 43941610
methyl 2-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 43979042
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 43946259
ethyl 2-[5,6-dimethyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41102473
ethyl 2-[4-fluoro-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148897
ethyl 2-[4-ethoxy-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43941876

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate (CID 43941634) is ethyl 2-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cccc(C)c21.
What is the InChIKey of ethyl 2-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BSBLKYVLJWLWBU-ZIADKAODSA-N. The full InChI is InChI=1S/C28H27N3O5S2/c1-3-36-25(32)18-31-26-19(2)7-6-10-24(26)37-28(31)29-27(33)21-11-13-23(14-12-21)38(34,35)30-16-15-20-8-4-5-9-22(20)17-30/h4-14H,3,15-18H2,1-2H3/b29-28-.
What are the key properties of ethyl 2-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 549.67 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).