ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate

C26H24N2O4S2 — CID 30680485

IUPACethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(Oc3ccccc3)cc1)n2CCSC
InChIInChI=1S/C26H24N2O4S2/c1-3-31-25(30)19-11-14-22-23(17-19)34-26(28(22)15-16-33-2)27-24(29)18-9-12-21(13-10-18)32-20-7-5-4-6-8-20/h4-14,17H,3,15-16H2,1-2H3/b27-26-
InChIKeyMGYFZNGXROSOQL-RQZHXJHFSA-N
MW492.62 g/mol
LogP5.78
Rot. Bonds8

About ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 30680485) has the molecular formula C26H24N2O4S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID30680485
Molecular FormulaC26H24N2O4S2
Molecular Weight492.62 g/mol
Exact Mass492.12
IUPAC Nameethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(Oc3ccccc3)cc1)n2CCSC
InChIInChI=1S/C26H24N2O4S2/c1-3-31-25(30)19-11-14-22-23(17-19)34-26(28(22)15-16-33-2)27-24(29)18-9-12-21(13-10-18)32-20-7-5-4-6-8-20/h4-14,17H,3,15-16H2,1-2H3/b27-26-
InChIKeyMGYFZNGXROSOQL-RQZHXJHFSA-N
XLogP5.78
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(4-ethoxybenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125445
ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125397
ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680478
methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125446
4-ethoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124816
ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 16880167
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43984529
methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995
N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 30680301
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 30680337
methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 41124918

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 30680485) is ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(Oc3ccccc3)cc1)n2CCSC.
What is the InChIKey of ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is MGYFZNGXROSOQL-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H24N2O4S2/c1-3-31-25(30)19-11-14-22-23(17-19)34-26(28(22)15-16-33-2)27-24(29)18-9-12-21(13-10-18)32-20-7-5-4-6-8-20/h4-14,17H,3,15-16H2,1-2H3/b27-26-.
What are the key properties of ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 30680485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).