methyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate

C18H18N4O6S3 — CID 4533028

IUPACmethyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2nccs2)sc2cc(C)ccc21
InChIInChI=1S/C18H18N4O6S3/c1-11-3-4-12-13(7-11)30-18(22(12)8-16(25)28-2)21-15(24)10-31(26,27)9-14(23)20-17-19-5-6-29-17/h3-7H,8-10H2,1-2H3,(H,19,20,23)/b21-18-
InChIKeyKHNNEAHZGIZBDS-UZYVYHOESA-N
MW482.57 g/mol
LogP1.12
Rot. Bonds7

About methyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4533028) has the molecular formula C18H18N4O6S3 and a molecular weight of 482.57 g/mol. Its IUPAC name is methyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4533028
Molecular FormulaC18H18N4O6S3
Molecular Weight482.57 g/mol
Exact Mass482.04
IUPAC Namemethyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2nccs2)sc2cc(C)ccc21
InChIInChI=1S/C18H18N4O6S3/c1-11-3-4-12-13(7-11)30-18(22(12)8-16(25)28-2)21-15(24)10-31(26,27)9-14(23)20-17-19-5-6-29-17/h3-7H,8-10H2,1-2H3,(H,19,20,23)/b21-18-
InChIKeyKHNNEAHZGIZBDS-UZYVYHOESA-N
XLogP1.12
TPSA136.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 2-[6-methoxy-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4139507
methyl 2-[6-chloro-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4586485
2-[2-[[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonyl-N-(1,3-thiazol-2-yl)acetamide
CID 3260392
methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 5147656
methyl 2-[6-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343048
methyl 2-[2-[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4626325
ethyl 2-[[2-[2-[[6-ethoxy-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3490135
ethyl 2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4064026
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
methyl 2-[2-(2-cyclopentylacetyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43939666
methyl 2-[[2-[2-[[6-fluoro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4285424
2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 4581816

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 4533028) is methyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2nccs2)sc2cc(C)ccc21.
What is the InChIKey of methyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is KHNNEAHZGIZBDS-UZYVYHOESA-N. The full InChI is InChI=1S/C18H18N4O6S3/c1-11-3-4-12-13(7-11)30-18(22(12)8-16(25)28-2)21-15(24)10-31(26,27)9-14(23)20-17-19-5-6-29-17/h3-7H,8-10H2,1-2H3,(H,19,20,23)/b21-18-.
What are the key properties of methyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 482.57 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4533028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).