ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate

C18H18N2O5S2 — CID 16937397

IUPACethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\S(=O)(=O)c1ccc(OC)cc1)n2C
InChIInChI=1S/C18H18N2O5S2/c1-4-25-17(21)12-5-10-15-16(11-12)26-18(20(15)2)19-27(22,23)14-8-6-13(24-3)7-9-14/h5-11H,4H2,1-3H3/b19-18-
InChIKeyHNACTWBHXUNDBI-HNENSFHCSA-N
MW406.49 g/mol
LogP2.71
Rot. Bonds5

About ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate

ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 16937397) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate
PubChem CID16937397
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Nameethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\S(=O)(=O)c1ccc(OC)cc1)n2C
InChIInChI=1S/C18H18N2O5S2/c1-4-25-17(21)12-5-10-15-16(11-12)26-18(20(15)2)19-27(22,23)14-8-6-13(24-3)7-9-14/h5-11H,4H2,1-3H3/b19-18-
InChIKeyHNACTWBHXUNDBI-HNENSFHCSA-N
XLogP2.71
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 40849304
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891914
ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892001
ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937481
ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892206
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 16937472
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937483
ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 41322450
ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 3595597
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891775
(NZ)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937386
ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4184469

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate (CID 16937397) is ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\S(=O)(=O)c1ccc(OC)cc1)n2C.
What is the InChIKey of ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is HNACTWBHXUNDBI-HNENSFHCSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c1-4-25-17(21)12-5-10-15-16(11-12)26-18(20(15)2)19-27(22,23)14-8-6-13(24-3)7-9-14/h5-11H,4H2,1-3H3/b19-18-.
What are the key properties of ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate?
ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 16937397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).