3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate

C13H15NO2S2 — CID 175389898

IUPAC3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C6H10O2/c9-7-8-5-3-1-2-4-6(5)10-7;1-4-6(7)8-5(2)3/h1-4H,(H,8,9);4-5H,1H2,2-3H3
InChIKeyWBOPUHCPNAKOKL-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.08
Rot. Bonds2

About 3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate

3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate (PubChem CID 175389898) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate
PubChem CID175389898
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C6H10O2/c9-7-8-5-3-1-2-4-6(5)10-7;1-4-6(7)8-5(2)3/h1-4H,(H,8,9);4-5H,1H2,2-3H3
InChIKeyWBOPUHCPNAKOKL-UHFFFAOYSA-N
XLogP4.08
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate (CID 175389898) is 3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate is C=CC(=O)OC(C)C.S=c1[nH]c2ccccc2s1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate?
The InChIKey is WBOPUHCPNAKOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C6H10O2/c9-7-8-5-3-1-2-4-6(5)10-7;1-4-6(7)8-5(2)3/h1-4H,(H,8,9);4-5H,1H2,2-3H3.
What are the key properties of 3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate?
3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate has a molecular weight of 281.40 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;propan-2-yl prop-2-enoate is sourced from PubChem (CID 175389898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).