S-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate

C15H14N4O3S2 — CID 59255920

IUPACS-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
SMILESCCSC(=O)Nc1nc2c(s1)C(=O)C(C(=O)c1cncnc1)CC2
InChIInChI=1S/C15H14N4O3S2/c1-2-23-15(22)19-14-18-10-4-3-9(12(21)13(10)24-14)11(20)8-5-16-7-17-6-8/h5-7,9H,2-4H2,1H3,(H,18,19,22)
InChIKeyDGFGENUALXCHQK-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.85
Rot. Bonds4

About S-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate

S-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate (PubChem CID 59255920) has the molecular formula C15H14N4O3S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is S-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate.

Molecular Properties

Compound NameS-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
PubChem CID59255920
Molecular FormulaC15H14N4O3S2
Molecular Weight362.44 g/mol
Exact Mass362.05
IUPAC NameS-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
SMILESCCSC(=O)Nc1nc2c(s1)C(=O)C(C(=O)c1cncnc1)CC2
InChIInChI=1S/C15H14N4O3S2/c1-2-23-15(22)19-14-18-10-4-3-9(12(21)13(10)24-14)11(20)8-5-16-7-17-6-8/h5-7,9H,2-4H2,1H3,(H,18,19,22)
InChIKeyDGFGENUALXCHQK-UHFFFAOYSA-N
XLogP2.85
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate 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 S-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate?
The IUPAC name of S-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate (CID 59255920) is S-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate.
What is the SMILES notation for S-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate?
The canonical SMILES for S-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate is CCSC(=O)Nc1nc2c(s1)C(=O)C(C(=O)c1cncnc1)CC2.
What is the InChIKey of S-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate?
The InChIKey is DGFGENUALXCHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S2/c1-2-23-15(22)19-14-18-10-4-3-9(12(21)13(10)24-14)11(20)8-5-16-7-17-6-8/h5-7,9H,2-4H2,1H3,(H,18,19,22).
What are the key properties of S-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate?
S-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate has a molecular weight of 362.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate is sourced from PubChem (CID 59255920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).