ethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C19H16Cl2N2O3S2 — CID 40951873

IUPACethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(SC)c2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C19H16Cl2N2O3S2/c1-3-26-15(24)10-23-16-13(20)7-8-14(21)17(16)28-19(23)22-18(25)11-5-4-6-12(9-11)27-2/h4-9H,3,10H2,1-2H3/b22-19-
InChIKeyDSLCYLDHXZKPBV-QOCHGBHMSA-N
MW455.39 g/mol
LogP5.04
Rot. Bonds5

About ethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40951873) has the molecular formula C19H16Cl2N2O3S2 and a molecular weight of 455.39 g/mol. Its IUPAC name is ethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID40951873
Molecular FormulaC19H16Cl2N2O3S2
Molecular Weight455.39 g/mol
Exact Mass454.00
IUPAC Nameethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(SC)c2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C19H16Cl2N2O3S2/c1-3-26-15(24)10-23-16-13(20)7-8-14(21)17(16)28-19(23)22-18(25)11-5-4-6-12(9-11)27-2/h4-9H,3,10H2,1-2H3/b22-19-
InChIKeyDSLCYLDHXZKPBV-QOCHGBHMSA-N
XLogP5.04
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-fluoro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694968
ethyl 2-[4-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203652
methyl 2-[4,7-dimethoxy-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40951869
ethyl 2-[4,5-dichloro-2-(3-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203607
methyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40951979
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40694939
ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4098317
ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203959
ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204046
ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41203653
ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849511
ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41322311

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 40951873) is ethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(SC)c2)sc2c(Cl)ccc(Cl)c21.
What is the InChIKey of ethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is DSLCYLDHXZKPBV-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3S2/c1-3-26-15(24)10-23-16-13(20)7-8-14(21)17(16)28-19(23)22-18(25)11-5-4-6-12(9-11)27-2/h4-9H,3,10H2,1-2H3/b22-19-.
What are the key properties of ethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 455.39 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40951873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).