ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate

C24H18N6O2S4 — CID 59707819

IUPACethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)C(c1csc(Nc2nc3ccccc3s2)n1)c1csc(Nc2nc3ccccc3s2)n1
InChIInChI=1S/C24H18N6O2S4/c1-2-32-20(31)19(15-11-33-21(27-15)29-23-25-13-7-3-5-9-17(13)35-23)16-12-34-22(28-16)30-24-26-14-8-4-6-10-18(14)36-24/h3-12,19H,2H2,1H3,(H,25,27,29)(H,26,28,30)
InChIKeyLXSMSJKACILNSH-UHFFFAOYSA-N
MW550.72 g/mol
LogP7.00
Rot. Bonds8

About ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate

ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 59707819) has the molecular formula C24H18N6O2S4 and a molecular weight of 550.72 g/mol. Its IUPAC name is ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate
PubChem CID59707819
Molecular FormulaC24H18N6O2S4
Molecular Weight550.72 g/mol
Exact Mass550.04
IUPAC Nameethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)C(c1csc(Nc2nc3ccccc3s2)n1)c1csc(Nc2nc3ccccc3s2)n1
InChIInChI=1S/C24H18N6O2S4/c1-2-32-20(31)19(15-11-33-21(27-15)29-23-25-13-7-3-5-9-17(13)35-23)16-12-34-22(28-16)30-24-26-14-8-4-6-10-18(14)36-24/h3-12,19H,2H2,1H3,(H,25,27,29)(H,26,28,30)
InChIKeyLXSMSJKACILNSH-UHFFFAOYSA-N
XLogP7.00
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate (CID 59707819) is ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)C(c1csc(Nc2nc3ccccc3s2)n1)c1csc(Nc2nc3ccccc3s2)n1.
What is the InChIKey of ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is LXSMSJKACILNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O2S4/c1-2-32-20(31)19(15-11-33-21(27-15)29-23-25-13-7-3-5-9-17(13)35-23)16-12-34-22(28-16)30-24-26-14-8-4-6-10-18(14)36-24/h3-12,19H,2H2,1H3,(H,25,27,29)(H,26,28,30).
What are the key properties of ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 550.72 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 59707819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).