butyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate

C14H17NO2S2 — CID 102236474

IUPACbutyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate
SMILESCCCCOC(=O)CC1SC(=S)Nc2ccccc21
InChIInChI=1S/C14H17NO2S2/c1-2-3-8-17-13(16)9-12-10-6-4-5-7-11(10)15-14(18)19-12/h4-7,12H,2-3,8-9H2,1H3,(H,15,18)
InChIKeyGUPUTZGAHRJTSK-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.90
Rot. Bonds5

About butyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate

butyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate (PubChem CID 102236474) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is butyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate
PubChem CID102236474
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Namebutyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate
SMILESCCCCOC(=O)CC1SC(=S)Nc2ccccc21
InChIInChI=1S/C14H17NO2S2/c1-2-3-8-17-13(16)9-12-10-6-4-5-7-11(10)15-14(18)19-12/h4-7,12H,2-3,8-9H2,1H3,(H,15,18)
InChIKeyGUPUTZGAHRJTSK-UHFFFAOYSA-N
XLogP3.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate
CID 11066499
butyl 2-(3-methoxy-2-oxo-1,4-dihydroquinazolin-4-yl)acetate
CID 53474523
butyl 2-(9,10-dihydroanthracen-9-yl)acetate
CID 162412897
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
butan-2-yl 2-(5,10-dihydrothieno[3,2-b][4,1]benzothiazepin-5-yl)acetate
CID 10903745
propyl 2-(2,3-dihydro-1H-indol-3-yl)acetate
CID 79600080
[2-(4-butylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276838
pentyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3114107
pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
CID 40735384
octyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3119407
benzyl propanoate;butyl propanoate
CID 19966788
ethyl 2-(2-oxo-3,4-dihydro-1H-quinazolin-4-yl)acetate
CID 53474520

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate?
The IUPAC name of butyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate (CID 102236474) is butyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate.
What is the SMILES notation for butyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate?
The canonical SMILES for butyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate is CCCCOC(=O)CC1SC(=S)Nc2ccccc21.
What is the InChIKey of butyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate?
The InChIKey is GUPUTZGAHRJTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-2-3-8-17-13(16)9-12-10-6-4-5-7-11(10)15-14(18)19-12/h4-7,12H,2-3,8-9H2,1H3,(H,15,18).
What are the key properties of butyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate?
butyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate has a molecular weight of 295.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-sulfanylidene-1,4-dihydro-3,1-benzothiazin-4-yl)acetate is sourced from PubChem (CID 102236474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).