methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate

C19H16Cl2N2O4S — CID 41204638

IUPACmethyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1cccc2s/c(=N\C(=O)c3ccc(Cl)cc3Cl)n(CC(=O)OC)c12
InChIInChI=1S/C19H16Cl2N2O4S/c1-3-27-14-5-4-6-15-17(14)23(10-16(24)26-2)19(28-15)22-18(25)12-8-7-11(20)9-13(12)21/h4-9H,3,10H2,1-2H3/b22-19-
InChIKeyXHYFANTXJKIWQI-QOCHGBHMSA-N
MW439.32 g/mol
LogP4.32
Rot. Bonds5

About methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204638) has the molecular formula C19H16Cl2N2O4S and a molecular weight of 439.32 g/mol. Its IUPAC name is methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID41204638
Molecular FormulaC19H16Cl2N2O4S
Molecular Weight439.32 g/mol
Exact Mass438.02
IUPAC Namemethyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1cccc2s/c(=N\C(=O)c3ccc(Cl)cc3Cl)n(CC(=O)OC)c12
InChIInChI=1S/C19H16Cl2N2O4S/c1-3-27-14-5-4-6-15-17(14)23(10-16(24)26-2)19(28-15)22-18(25)12-8-7-11(20)9-13(12)21/h4-9H,3,10H2,1-2H3/b22-19-
InChIKeyXHYFANTXJKIWQI-QOCHGBHMSA-N
XLogP4.32
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-ethoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153743
methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941991
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5215098
methyl 2-(2-acetylimino-4-ethoxy-1,3-benzothiazol-3-yl)acetate
CID 7153575
methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204780
methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204880
ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204140
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 41204898
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41205108
2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
CID 4055620
ethyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941477
methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204668

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate (CID 41204638) is methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is CCOc1cccc2s/c(=N\C(=O)c3ccc(Cl)cc3Cl)n(CC(=O)OC)c12.
What is the InChIKey of methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XHYFANTXJKIWQI-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4S/c1-3-27-14-5-4-6-15-17(14)23(10-16(24)26-2)19(28-15)22-18(25)12-8-7-11(20)9-13(12)21/h4-9H,3,10H2,1-2H3/b22-19-.
What are the key properties of methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 439.32 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).