methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]cyclobutane-1-carboxylate

C9H13N3O4S2 — CID 86630197

IUPACmethyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(NS(=O)(=O)c2cnc(N)s2)CCC1
InChIInChI=1S/C9H13N3O4S2/c1-16-7(13)9(3-2-4-9)12-18(14,15)6-5-11-8(10)17-6/h5,12H,2-4H2,1H3,(H2,10,11)
InChIKeyZCPQRNUGCJXDMA-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.10
Rot. Bonds4

About methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]cyclobutane-1-carboxylate

methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]cyclobutane-1-carboxylate (PubChem CID 86630197) has the molecular formula C9H13N3O4S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]cyclobutane-1-carboxylate
PubChem CID86630197
Molecular FormulaC9H13N3O4S2
Molecular Weight291.35 g/mol
Exact Mass291.03
IUPAC Namemethyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(NS(=O)(=O)c2cnc(N)s2)CCC1
InChIInChI=1S/C9H13N3O4S2/c1-16-7(13)9(3-2-4-9)12-18(14,15)6-5-11-8(10)17-6/h5,12H,2-4H2,1H3,(H2,10,11)
InChIKeyZCPQRNUGCJXDMA-UHFFFAOYSA-N
XLogP0.10
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]cyclobutane-1-carboxylate (CID 86630197) is methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]cyclobutane-1-carboxylate is COC(=O)C1(NS(=O)(=O)c2cnc(N)s2)CCC1.
What is the InChIKey of methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]cyclobutane-1-carboxylate?
The InChIKey is ZCPQRNUGCJXDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S2/c1-16-7(13)9(3-2-4-9)12-18(14,15)6-5-11-8(10)17-6/h5,12H,2-4H2,1H3,(H2,10,11).
What are the key properties of methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]cyclobutane-1-carboxylate?
methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]cyclobutane-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 86630197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).