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

C14H12N2O2S3 — CID 3051706

IUPACethyl 2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2nc3ccccc3s2)cs1
InChIInChI=1S/C14H12N2O2S3/c1-2-18-12(17)8-20-14-16-10(7-19-14)13-15-9-5-3-4-6-11(9)21-13/h3-7H,2,8H2,1H3
InChIKeyMZWMHKFEZSHUFA-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.07
Rot. Bonds5

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

ethyl 2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetate (PubChem CID 3051706) has the molecular formula C14H12N2O2S3 and a molecular weight of 336.46 g/mol. Its IUPAC name is ethyl 2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetate
PubChem CID3051706
Molecular FormulaC14H12N2O2S3
Molecular Weight336.46 g/mol
Exact Mass336.01
IUPAC Nameethyl 2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2nc3ccccc3s2)cs1
InChIInChI=1S/C14H12N2O2S3/c1-2-18-12(17)8-20-14-16-10(7-19-14)13-15-9-5-3-4-6-11(9)21-13/h3-7H,2,8H2,1H3
InChIKeyMZWMHKFEZSHUFA-UHFFFAOYSA-N
XLogP4.07
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetate (CID 3051706) is ethyl 2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nc(-c2nc3ccccc3s2)cs1.
What is the InChIKey of ethyl 2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetate?
The InChIKey is MZWMHKFEZSHUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S3/c1-2-18-12(17)8-20-14-16-10(7-19-14)13-15-9-5-3-4-6-11(9)21-13/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetate has a molecular weight of 336.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3051706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).