N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide

C22H31N3O5S2 — CID 4607912

IUPACN-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide
SMILESCCOCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)NC2CCCCC2)sc2cc(C)ccc21
InChIInChI=1S/C22H31N3O5S2/c1-3-30-12-11-25-18-10-9-16(2)13-19(18)31-22(25)24-21(27)15-32(28,29)14-20(26)23-17-7-5-4-6-8-17/h9-10,13,17H,3-8,11-12,14-15H2,1-2H3,(H,23,26)/b24-22-
InChIKeyGEMSCSLDVBBYST-GYHWCHFESA-N
MW481.64 g/mol
LogP2.34
Rot. Bonds9

About N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide

N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide (PubChem CID 4607912) has the molecular formula C22H31N3O5S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide
PubChem CID4607912
Molecular FormulaC22H31N3O5S2
Molecular Weight481.64 g/mol
Exact Mass481.17
IUPAC NameN-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide
SMILESCCOCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)NC2CCCCC2)sc2cc(C)ccc21
InChIInChI=1S/C22H31N3O5S2/c1-3-30-12-11-25-18-10-9-16(2)13-19(18)31-22(25)24-21(27)15-32(28,29)14-20(26)23-17-7-5-4-6-8-17/h9-10,13,17H,3-8,11-12,14-15H2,1-2H3,(H,23,26)/b24-22-
InChIKeyGEMSCSLDVBBYST-GYHWCHFESA-N
XLogP2.34
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 5056392
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 5055837
ethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4074360
methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3457409
methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4299097
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 4129113
methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 4146408
ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 3288200
ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5050556
ethyl 2-[[2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4601469
2-(2,4-dimethylphenyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]acetamide
CID 42524685
methyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5050558

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide?
The IUPAC name of N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide (CID 4607912) is N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide?
The canonical SMILES for N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide is CCOCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)NC2CCCCC2)sc2cc(C)ccc21.
What is the InChIKey of N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide?
The InChIKey is GEMSCSLDVBBYST-GYHWCHFESA-N. The full InChI is InChI=1S/C22H31N3O5S2/c1-3-30-12-11-25-18-10-9-16(2)13-19(18)31-22(25)24-21(27)15-32(28,29)14-20(26)23-17-7-5-4-6-8-17/h9-10,13,17H,3-8,11-12,14-15H2,1-2H3,(H,23,26)/b24-22-.
What are the key properties of N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide?
N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide has a molecular weight of 481.64 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide is sourced from PubChem (CID 4607912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).