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

C16H14N2O4S2 — CID 7110093

IUPACethyl 5-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)cc1C
InChIInChI=1S/C16H14N2O4S2/c1-3-20-15(19)14-8(2)4-13(24-14)18-16-17-9-5-10-11(22-7-21-10)6-12(9)23-16/h4-6H,3,7H2,1-2H3,(H,17,18)
InChIKeyVNAHEMQVRWXNIJ-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.32
Rot. Bonds4

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

ethyl 5-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-3-methylthiophene-2-carboxylate (PubChem CID 7110093) has the molecular formula C16H14N2O4S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 5-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-3-methylthiophene-2-carboxylate
PubChem CID7110093
Molecular FormulaC16H14N2O4S2
Molecular Weight362.43 g/mol
Exact Mass362.04
IUPAC Nameethyl 5-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)cc1C
InChIInChI=1S/C16H14N2O4S2/c1-3-20-15(19)14-8(2)4-13(24-14)18-16-17-9-5-10-11(22-7-21-10)6-12(9)23-16/h4-6H,3,7H2,1-2H3,(H,17,18)
InChIKeyVNAHEMQVRWXNIJ-UHFFFAOYSA-N
XLogP4.32
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 7110088
1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 7110089
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
CID 5310257
N-(4-methoxyphenyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
CID 43968835
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pentanamide
CID 7202944
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 40959608
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methylbenzamide
CID 7189878
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)thietane-3-carboxamide
CID 167949704
N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide
CID 43989385
1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea
CID 121080957
N'-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methoxybenzohydrazide
CID 43953308
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N'-propan-2-yloxamide
CID 154847688

Frequently Asked Questions

What is the IUPAC name of ethyl 5-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-3-methylthiophene-2-carboxylate (CID 7110093) is ethyl 5-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)cc1C.
What is the InChIKey of ethyl 5-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is VNAHEMQVRWXNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S2/c1-3-20-15(19)14-8(2)4-13(24-14)18-16-17-9-5-10-11(22-7-21-10)6-12(9)23-16/h4-6H,3,7H2,1-2H3,(H,17,18).
What are the key properties of ethyl 5-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-3-methylthiophene-2-carboxylate?
ethyl 5-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7110093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).