methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

C22H25N3O6S2 — CID 3457409

IUPACmethyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)NC2CCCCC2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C22H25N3O6S2/c1-3-11-25-17-10-9-15(21(28)31-2)12-18(17)32-22(25)24-20(27)14-33(29,30)13-19(26)23-16-7-5-4-6-8-16/h1,9-10,12,16H,4-8,11,13-14H2,2H3,(H,23,26)/b24-22-
InChIKeyPUBDCUPILMKRKQ-GYHWCHFESA-N
MW491.59 g/mol
LogP1.41
Rot. Bonds7

About methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3457409) has the molecular formula C22H25N3O6S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
PubChem CID3457409
Molecular FormulaC22H25N3O6S2
Molecular Weight491.59 g/mol
Exact Mass491.12
IUPAC Namemethyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)NC2CCCCC2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C22H25N3O6S2/c1-3-11-25-17-10-9-15(21(28)31-2)12-18(17)32-22(25)24-20(27)14-33(29,30)13-19(26)23-16-7-5-4-6-8-16/h1,9-10,12,16H,4-8,11,13-14H2,2H3,(H,23,26)/b24-22-
InChIKeyPUBDCUPILMKRKQ-GYHWCHFESA-N
XLogP1.41
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4055613
methyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4299097
ethyl 2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4169276
N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide
CID 4607912
ethyl 2-[2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4074360
methyl 2-[[2-[2-[(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4590311
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441
methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3676764
methyl 3-prop-2-ynyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5070496
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 4687562
methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 3472621
ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4095447

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 3457409) is methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)NC2CCCCC2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is PUBDCUPILMKRKQ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25N3O6S2/c1-3-11-25-17-10-9-15(21(28)31-2)12-18(17)32-22(25)24-20(27)14-33(29,30)13-19(26)23-16-7-5-4-6-8-16/h1,9-10,12,16H,4-8,11,13-14H2,2H3,(H,23,26)/b24-22-.
What are the key properties of methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3457409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).