ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate

C15H13N3O4S2 — CID 7110088

IUPACethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)nc1C
InChIInChI=1S/C15H13N3O4S2/c1-3-20-13(19)12-7(2)16-14(24-12)18-15-17-8-4-9-10(22-6-21-9)5-11(8)23-15/h4-5H,3,6H2,1-2H3,(H,16,17,18)
InChIKeyCANZRRMSUUTFFN-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.71
Rot. Bonds4

About ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 7110088) has the molecular formula C15H13N3O4S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID7110088
Molecular FormulaC15H13N3O4S2
Molecular Weight363.42 g/mol
Exact Mass363.03
IUPAC Nameethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)nc1C
InChIInChI=1S/C15H13N3O4S2/c1-3-20-13(19)12-7(2)16-14(24-12)18-15-17-8-4-9-10(22-6-21-9)5-11(8)23-15/h4-5H,3,6H2,1-2H3,(H,16,17,18)
InChIKeyCANZRRMSUUTFFN-UHFFFAOYSA-N
XLogP3.71
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate (CID 7110088) is ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)nc1C.
What is the InChIKey of ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CANZRRMSUUTFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S2/c1-3-20-13(19)12-7(2)16-14(24-12)18-15-17-8-4-9-10(22-6-21-9)5-11(8)23-15/h4-5H,3,6H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7110088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).