ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate

C20H22N4O5S2 — CID 46382497

IUPACethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1
InChIInChI=1S/C20H22N4O5S2/c1-4-29-18(25)13(3)21-19(26)22-14-7-10-16-17(11-14)30-20(23-16)24-31(27,28)15-8-5-12(2)6-9-15/h5-11,13H,4H2,1-3H3,(H,23,24)(H2,21,22,26)
InChIKeyMDCOTHXWKMEKRO-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.48
Rot. Bonds7

About ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate

ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate (PubChem CID 46382497) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate
PubChem CID46382497
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC Nameethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1
InChIInChI=1S/C20H22N4O5S2/c1-4-29-18(25)13(3)21-19(26)22-14-7-10-16-17(11-14)30-20(23-16)24-31(27,28)15-8-5-12(2)6-9-15/h5-11,13H,4H2,1-3H3,(H,23,24)(H2,21,22,26)
InChIKeyMDCOTHXWKMEKRO-UHFFFAOYSA-N
XLogP3.48
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 20972687
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382482
3,5-dimethoxy-N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291148
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 20930931
1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea
CID 46382121
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea
CID 46382550
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide
CID 46291162
4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 108782581
1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea
CID 20972630
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide
CID 20931027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate?
The IUPAC name of ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate (CID 46382497) is ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate is CCOC(=O)C(C)NC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1.
What is the InChIKey of ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate?
The InChIKey is MDCOTHXWKMEKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-4-29-18(25)13(3)21-19(26)22-14-7-10-16-17(11-14)30-20(23-16)24-31(27,28)15-8-5-12(2)6-9-15/h5-11,13H,4H2,1-3H3,(H,23,24)(H2,21,22,26).
What are the key properties of ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate?
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate has a molecular weight of 462.55 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate is sourced from PubChem (CID 46382497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).