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

C15H14N4O3S2 — CID 91519296

IUPACO-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
SMILESCCOC(=S)Nc1nc2c(s1)C(=O)C(C(=O)c1cncnc1)CC2
InChIInChI=1S/C15H14N4O3S2/c1-2-22-15(23)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,18,19,23)
InChIKeyPVDUNNMZSKRSIN-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.29
Rot. Bonds4

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

O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate (PubChem CID 91519296) has the molecular formula C15H14N4O3S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate.

Molecular Properties

Compound NameO-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
PubChem CID91519296
Molecular FormulaC15H14N4O3S2
Molecular Weight362.44 g/mol
Exact Mass362.05
IUPAC NameO-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
SMILESCCOC(=S)Nc1nc2c(s1)C(=O)C(C(=O)c1cncnc1)CC2
InChIInChI=1S/C15H14N4O3S2/c1-2-22-15(23)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,18,19,23)
InChIKeyPVDUNNMZSKRSIN-UHFFFAOYSA-N
XLogP2.29
TPSA94.07 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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl N-[7-oxo-6-(pyridine-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 91396536
N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647141
N-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide
CID 123746108
S-ethyl N-[7-oxo-6-(pyridine-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 59255904
2-acetamido-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-6-carboxylic acid;ethene
CID 159958847
N-[7-oxo-6-(quinoline-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 123335760
N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 123837792
N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647166
1-[2-(dimethylamino)ethyl]-3-[6-[6-(ethylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]urea
CID 91292471
2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 90838112
S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen
CID 143553754
3-[7-[6-(dimethylamino)pyridine-3-carbonyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]-1,1-dimethylurea
CID 58256752

Frequently Asked Questions

What is the IUPAC name of O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate?
The IUPAC name of O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate (CID 91519296) is O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate.
What is the SMILES notation for O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate?
The canonical SMILES for O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate is CCOC(=S)Nc1nc2c(s1)C(=O)C(C(=O)c1cncnc1)CC2.
What is the InChIKey of O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate?
The InChIKey is PVDUNNMZSKRSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S2/c1-2-22-15(23)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,18,19,23).
What are the key properties of O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate?
O-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 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate is sourced from PubChem (CID 91519296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).