methyl 3-(N-(4-methyl-1,3-thiazol-2-yl)-4-sulfamoylanilino)propanoate

C14H17N3O4S2 — CID 163201221

IUPACmethyl 3-(N-(4-methyl-1,3-thiazol-2-yl)-4-sulfamoylanilino)propanoate
SMILESCOC(=O)CCN(c1ccc(S(N)(=O)=O)cc1)c1nc(C)cs1
InChIInChI=1S/C14H17N3O4S2/c1-10-9-22-14(16-10)17(8-7-13(18)21-2)11-3-5-12(6-4-11)23(15,19)20/h3-6,9H,7-8H2,1-2H3,(H2,15,19,20)
InChIKeyOOQUAFFUOXOIDD-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.80
Rot. Bonds6

About methyl 3-(N-(4-methyl-1,3-thiazol-2-yl)-4-sulfamoylanilino)propanoate

methyl 3-(N-(4-methyl-1,3-thiazol-2-yl)-4-sulfamoylanilino)propanoate (PubChem CID 163201221) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl 3-(N-(4-methyl-1,3-thiazol-2-yl)-4-sulfamoylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(N-(4-methyl-1,3-thiazol-2-yl)-4-sulfamoylanilino)propanoate
PubChem CID163201221
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC Namemethyl 3-(N-(4-methyl-1,3-thiazol-2-yl)-4-sulfamoylanilino)propanoate
SMILESCOC(=O)CCN(c1ccc(S(N)(=O)=O)cc1)c1nc(C)cs1
InChIInChI=1S/C14H17N3O4S2/c1-10-9-22-14(16-10)17(8-7-13(18)21-2)11-3-5-12(6-4-11)23(15,19)20/h3-6,9H,7-8H2,1-2H3,(H2,15,19,20)
InChIKeyOOQUAFFUOXOIDD-UHFFFAOYSA-N
XLogP1.80
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-(4-methyl-1,3-thiazol-2-yl)-4-sulfamoylanilino)propanoate?
The IUPAC name of methyl 3-(N-(4-methyl-1,3-thiazol-2-yl)-4-sulfamoylanilino)propanoate (CID 163201221) is methyl 3-(N-(4-methyl-1,3-thiazol-2-yl)-4-sulfamoylanilino)propanoate.
What is the SMILES notation for methyl 3-(N-(4-methyl-1,3-thiazol-2-yl)-4-sulfamoylanilino)propanoate?
The canonical SMILES for methyl 3-(N-(4-methyl-1,3-thiazol-2-yl)-4-sulfamoylanilino)propanoate is COC(=O)CCN(c1ccc(S(N)(=O)=O)cc1)c1nc(C)cs1.
What is the InChIKey of methyl 3-(N-(4-methyl-1,3-thiazol-2-yl)-4-sulfamoylanilino)propanoate?
The InChIKey is OOQUAFFUOXOIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S2/c1-10-9-22-14(16-10)17(8-7-13(18)21-2)11-3-5-12(6-4-11)23(15,19)20/h3-6,9H,7-8H2,1-2H3,(H2,15,19,20).
What are the key properties of methyl 3-(N-(4-methyl-1,3-thiazol-2-yl)-4-sulfamoylanilino)propanoate?
methyl 3-(N-(4-methyl-1,3-thiazol-2-yl)-4-sulfamoylanilino)propanoate has a molecular weight of 355.44 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-(4-methyl-1,3-thiazol-2-yl)-4-sulfamoylanilino)propanoate is sourced from PubChem (CID 163201221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).