3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid

C16H20N2O3S3 — CID 3035447

IUPAC3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid
SMILESCOc1cc2nc(C(C)(C)C)sc2cc1NC(=S)SCCC(=O)O
InChIInChI=1S/C16H20N2O3S3/c1-16(2,3)14-17-10-7-11(21-4)9(8-12(10)24-14)18-15(22)23-6-5-13(19)20/h7-8H,5-6H2,1-4H3,(H,18,22)(H,19,20)
InChIKeySGSGNVTYYAWSKN-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.51
Rot. Bonds5

About 3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid

3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid (PubChem CID 3035447) has the molecular formula C16H20N2O3S3 and a molecular weight of 384.55 g/mol. Its IUPAC name is 3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid
PubChem CID3035447
Molecular FormulaC16H20N2O3S3
Molecular Weight384.55 g/mol
Exact Mass384.06
IUPAC Name3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid
SMILESCOc1cc2nc(C(C)(C)C)sc2cc1NC(=S)SCCC(=O)O
InChIInChI=1S/C16H20N2O3S3/c1-16(2,3)14-17-10-7-11(21-4)9(8-12(10)24-14)18-15(22)23-6-5-13(19)20/h7-8H,5-6H2,1-4H3,(H,18,22)(H,19,20)
InChIKeySGSGNVTYYAWSKN-UHFFFAOYSA-N
XLogP4.51
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid 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 3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid?
The IUPAC name of 3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid (CID 3035447) is 3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid is COc1cc2nc(C(C)(C)C)sc2cc1NC(=S)SCCC(=O)O.
What is the InChIKey of 3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid?
The InChIKey is SGSGNVTYYAWSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S3/c1-16(2,3)14-17-10-7-11(21-4)9(8-12(10)24-14)18-15(22)23-6-5-13(19)20/h7-8H,5-6H2,1-4H3,(H,18,22)(H,19,20).
What are the key properties of 3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid?
3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid has a molecular weight of 384.55 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid is sourced from PubChem (CID 3035447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).