methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate

C18H14Cl2N2O3S — CID 4638675

IUPACmethyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H14Cl2N2O3S/c1-3-22-14-7-4-10(17(24)25-2)8-15(14)26-18(22)21-16(23)12-9-11(19)5-6-13(12)20/h4-9H,3H2,1-2H3/b21-18-
InChIKeyKUNFTSHBBKZPLX-UZYVYHOESA-N
MW409.29 g/mol
LogP4.56
Rot. Bonds3

About methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate

methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4638675) has the molecular formula C18H14Cl2N2O3S and a molecular weight of 409.29 g/mol. Its IUPAC name is methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
PubChem CID4638675
Molecular FormulaC18H14Cl2N2O3S
Molecular Weight409.29 g/mol
Exact Mass408.01
IUPAC Namemethyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H14Cl2N2O3S/c1-3-22-14-7-4-10(17(24)25-2)8-15(14)26-18(22)21-16(23)12-9-11(19)5-6-13(12)20/h4-9H,3H2,1-2H3/b21-18-
InChIKeyKUNFTSHBBKZPLX-UZYVYHOESA-N
XLogP4.56
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4131727
methyl 2-(2,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3398396
2,5-dichloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 5142129
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4592349
ethyl 2-(3,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4517177
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 3453349
methyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3269882
2,5-dichloro-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983980
methyl 2-[6-acetamido-2-(2,5-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3323182
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 5185835
2,5-dichloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4189411

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate (CID 4638675) is methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate is CCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is KUNFTSHBBKZPLX-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14Cl2N2O3S/c1-3-22-14-7-4-10(17(24)25-2)8-15(14)26-18(22)21-16(23)12-9-11(19)5-6-13(12)20/h4-9H,3H2,1-2H3/b21-18-.
What are the key properties of methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate?
methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 409.29 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4638675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).