ethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate

C13H16ClN3O4S2 — CID 68524132

IUPACethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate
SMILESCCOC(=O)C(N)CCNS(=O)(=O)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C13H16ClN3O4S2/c1-2-21-12(18)9(15)5-6-16-23(19,20)13-17-10-7-8(14)3-4-11(10)22-13/h3-4,7,9,16H,2,5-6,15H2,1H3
InChIKeyRWBABBGSPWIEQT-UHFFFAOYSA-N
MW377.88 g/mol
LogP1.51
Rot. Bonds7

About ethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate

ethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate (PubChem CID 68524132) has the molecular formula C13H16ClN3O4S2 and a molecular weight of 377.88 g/mol. Its IUPAC name is ethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate
PubChem CID68524132
Molecular FormulaC13H16ClN3O4S2
Molecular Weight377.88 g/mol
Exact Mass377.03
IUPAC Nameethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate
SMILESCCOC(=O)C(N)CCNS(=O)(=O)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C13H16ClN3O4S2/c1-2-21-12(18)9(15)5-6-16-23(19,20)13-17-10-7-8(14)3-4-11(10)22-13/h3-4,7,9,16H,2,5-6,15H2,1H3
InChIKeyRWBABBGSPWIEQT-UHFFFAOYSA-N
XLogP1.51
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate?
The IUPAC name of ethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate (CID 68524132) is ethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate?
The canonical SMILES for ethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate is CCOC(=O)C(N)CCNS(=O)(=O)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of ethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate?
The InChIKey is RWBABBGSPWIEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4S2/c1-2-21-12(18)9(15)5-6-16-23(19,20)13-17-10-7-8(14)3-4-11(10)22-13/h3-4,7,9,16H,2,5-6,15H2,1H3.
What are the key properties of ethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate?
ethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate has a molecular weight of 377.88 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoate is sourced from PubChem (CID 68524132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).