methyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylamino]acetate

C17H17N3O4S2 — CID 1272315

IUPACmethyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C17H17N3O4S2/c1-11-3-8-14-15(9-11)25-17(19-14)12-4-6-13(7-5-12)20-26(22,23)18-10-16(21)24-2/h3-9,18,20H,10H2,1-2H3
InChIKeyMIMRUZSCJTURHF-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.69
Rot. Bonds6

About methyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylamino]acetate

methyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylamino]acetate (PubChem CID 1272315) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylamino]acetate
PubChem CID1272315
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Namemethyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C17H17N3O4S2/c1-11-3-8-14-15(9-11)25-17(19-14)12-4-6-13(7-5-12)20-26(22,23)18-10-16(21)24-2/h3-9,18,20H,10H2,1-2H3
InChIKeyMIMRUZSCJTURHF-UHFFFAOYSA-N
XLogP2.69
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylamino]acetate?
The IUPAC name of methyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylamino]acetate (CID 1272315) is methyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylamino]acetate.
What is the SMILES notation for methyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylamino]acetate?
The canonical SMILES for methyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylamino]acetate is COC(=O)CNS(=O)(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of methyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylamino]acetate?
The InChIKey is MIMRUZSCJTURHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-11-3-8-14-15(9-11)25-17(19-14)12-4-6-13(7-5-12)20-26(22,23)18-10-16(21)24-2/h3-9,18,20H,10H2,1-2H3.
What are the key properties of methyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylamino]acetate?
methyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylamino]acetate has a molecular weight of 391.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylamino]acetate is sourced from PubChem (CID 1272315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).