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

C21H22N2O3S2 — CID 41125397

IUPACethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(C)cc1)n2CCSC
InChIInChI=1S/C21H22N2O3S2/c1-4-26-20(25)16-9-10-17-18(13-16)28-21(23(17)11-12-27-3)22-19(24)15-7-5-14(2)6-8-15/h5-10,13H,4,11-12H2,1-3H3/b22-21-
InChIKeyUAVCXJCFXSJDIQ-DQRAZIAOSA-N
MW414.55 g/mol
LogP4.29
Rot. Bonds6

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

ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 41125397) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID41125397
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Nameethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(C)cc1)n2CCSC
InChIInChI=1S/C21H22N2O3S2/c1-4-26-20(25)16-9-10-17-18(13-16)28-21(23(17)11-12-27-3)22-19(24)15-7-5-14(2)6-8-15/h5-10,13H,4,11-12H2,1-3H3/b22-21-
InChIKeyUAVCXJCFXSJDIQ-DQRAZIAOSA-N
XLogP4.29
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-ethoxybenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125445
ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680485
ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680478
4-ethoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124816
ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125446
methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
ethyl 2-(3-methyl-1,2-oxazole-5-carbonyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 16880167
methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 30680337
methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125288
methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 41124918
ethyl 3-ethyl-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4188249

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate (CID 41125397) is ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(C)cc1)n2CCSC.
What is the InChIKey of ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is UAVCXJCFXSJDIQ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-4-26-20(25)16-9-10-17-18(13-16)28-21(23(17)11-12-27-3)22-19(24)15-7-5-14(2)6-8-15/h5-10,13H,4,11-12H2,1-3H3/b22-21-.
What are the key properties of ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41125397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).