1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea

C14H13N3O2S2 — CID 4101591

IUPAC1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea
SMILESCCOc1ccc2nc(NC(=O)Nc3cccs3)sc2c1
InChIInChI=1S/C14H13N3O2S2/c1-2-19-9-5-6-10-11(8-9)21-14(15-10)17-13(18)16-12-4-3-7-20-12/h3-8H,2H2,1H3,(H2,15,16,17,18)
InChIKeyJBLGCZDPPLPWSW-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.40
Rot. Bonds4

About 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea

1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea (PubChem CID 4101591) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea
PubChem CID4101591
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea
SMILESCCOc1ccc2nc(NC(=O)Nc3cccs3)sc2c1
InChIInChI=1S/C14H13N3O2S2/c1-2-19-9-5-6-10-11(8-9)21-14(15-10)17-13(18)16-12-4-3-7-20-12/h3-8H,2H2,1H3,(H2,15,16,17,18)
InChIKeyJBLGCZDPPLPWSW-UHFFFAOYSA-N
XLogP4.40
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea?
The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea (CID 4101591) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea.
What is the SMILES notation for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea?
The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea is CCOc1ccc2nc(NC(=O)Nc3cccs3)sc2c1.
What is the InChIKey of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea?
The InChIKey is JBLGCZDPPLPWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-2-19-9-5-6-10-11(8-9)21-14(15-10)17-13(18)16-12-4-3-7-20-12/h3-8H,2H2,1H3,(H2,15,16,17,18).
What are the key properties of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea?
1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea has a molecular weight of 319.41 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea is sourced from PubChem (CID 4101591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).