ethyl 2-[(4-aminophenyl)sulfonyl-(6-chloro-1,3-benzothiazol-2-yl)amino]acetate

C17H16ClN3O4S2 — CID 162648410

IUPACethyl 2-[(4-aminophenyl)sulfonyl-(6-chloro-1,3-benzothiazol-2-yl)amino]acetate
SMILESCCOC(=O)CN(c1nc2ccc(Cl)cc2s1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C17H16ClN3O4S2/c1-2-25-16(22)10-21(27(23,24)13-6-4-12(19)5-7-13)17-20-14-8-3-11(18)9-15(14)26-17/h3-9H,2,10,19H2,1H3
InChIKeyKTSNLXXGJROATM-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.29
Rot. Bonds6

About ethyl 2-[(4-aminophenyl)sulfonyl-(6-chloro-1,3-benzothiazol-2-yl)amino]acetate

ethyl 2-[(4-aminophenyl)sulfonyl-(6-chloro-1,3-benzothiazol-2-yl)amino]acetate (PubChem CID 162648410) has the molecular formula C17H16ClN3O4S2 and a molecular weight of 425.92 g/mol. Its IUPAC name is ethyl 2-[(4-aminophenyl)sulfonyl-(6-chloro-1,3-benzothiazol-2-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-aminophenyl)sulfonyl-(6-chloro-1,3-benzothiazol-2-yl)amino]acetate
PubChem CID162648410
Molecular FormulaC17H16ClN3O4S2
Molecular Weight425.92 g/mol
Exact Mass425.03
IUPAC Nameethyl 2-[(4-aminophenyl)sulfonyl-(6-chloro-1,3-benzothiazol-2-yl)amino]acetate
SMILESCCOC(=O)CN(c1nc2ccc(Cl)cc2s1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C17H16ClN3O4S2/c1-2-25-16(22)10-21(27(23,24)13-6-4-12(19)5-7-13)17-20-14-8-3-11(18)9-15(14)26-17/h3-9H,2,10,19H2,1H3
InChIKeyKTSNLXXGJROATM-UHFFFAOYSA-N
XLogP3.29
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-aminophenyl)sulfonyl-(6-chloro-1,3-benzothiazol-2-yl)amino]acetate?
The IUPAC name of ethyl 2-[(4-aminophenyl)sulfonyl-(6-chloro-1,3-benzothiazol-2-yl)amino]acetate (CID 162648410) is ethyl 2-[(4-aminophenyl)sulfonyl-(6-chloro-1,3-benzothiazol-2-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(4-aminophenyl)sulfonyl-(6-chloro-1,3-benzothiazol-2-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(4-aminophenyl)sulfonyl-(6-chloro-1,3-benzothiazol-2-yl)amino]acetate is CCOC(=O)CN(c1nc2ccc(Cl)cc2s1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of ethyl 2-[(4-aminophenyl)sulfonyl-(6-chloro-1,3-benzothiazol-2-yl)amino]acetate?
The InChIKey is KTSNLXXGJROATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S2/c1-2-25-16(22)10-21(27(23,24)13-6-4-12(19)5-7-13)17-20-14-8-3-11(18)9-15(14)26-17/h3-9H,2,10,19H2,1H3.
What are the key properties of ethyl 2-[(4-aminophenyl)sulfonyl-(6-chloro-1,3-benzothiazol-2-yl)amino]acetate?
ethyl 2-[(4-aminophenyl)sulfonyl-(6-chloro-1,3-benzothiazol-2-yl)amino]acetate has a molecular weight of 425.92 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-aminophenyl)sulfonyl-(6-chloro-1,3-benzothiazol-2-yl)amino]acetate is sourced from PubChem (CID 162648410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).