S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen

C14H18N2O3S2 — CID 143553754

IUPACS-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen
SMILESCCSC(=O)Nc1nc2c(s1)C(=O)C(C(=O)C1CC1)CC2.[H][H]
InChIInChI=1S/C14H16N2O3S2.H2/c1-2-20-14(19)16-13-15-9-6-5-8(10(17)7-3-4-7)11(18)12(9)21-13;/h7-8H,2-6H2,1H3,(H,15,16,19);1H
InChIKeyHFPBPJZJFMYIMX-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.40
Rot. Bonds4

About S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen

S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen (PubChem CID 143553754) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen.

Molecular Properties

Compound NameS-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen
PubChem CID143553754
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC NameS-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen
SMILESCCSC(=O)Nc1nc2c(s1)C(=O)C(C(=O)C1CC1)CC2.[H][H]
InChIInChI=1S/C14H16N2O3S2.H2/c1-2-20-14(19)16-13-15-9-6-5-8(10(17)7-3-4-7)11(18)12(9)21-13;/h7-8H,2-6H2,1H3,(H,15,16,19);1H
InChIKeyHFPBPJZJFMYIMX-UHFFFAOYSA-N
XLogP3.40
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[6-(6-methylpyridine-3-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]propanamide
CID 123746108
N-[(6R)-7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647141
O-ethyl N-[7-oxo-6-(pyrimidine-5-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 91519296
O-ethyl N-[7-oxo-6-(pyridine-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate
CID 91396536
N-[7-oxo-6-(quinoline-3-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 123335760
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
N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647166
N-[6-[6-(tert-butylamino)pyridine-3-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 123837792
(6R)-2-(propanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 11528967
2-(cyclopropylamino)-6-[6-(methylamino)pyridine-3-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 90838112

Frequently Asked Questions

What is the IUPAC name of S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen?
The IUPAC name of S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen (CID 143553754) is S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen.
What is the SMILES notation for S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen?
The canonical SMILES for S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen is CCSC(=O)Nc1nc2c(s1)C(=O)C(C(=O)C1CC1)CC2.[H][H].
What is the InChIKey of S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen?
The InChIKey is HFPBPJZJFMYIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2.H2/c1-2-20-14(19)16-13-15-9-6-5-8(10(17)7-3-4-7)11(18)12(9)21-13;/h7-8H,2-6H2,1H3,(H,15,16,19);1H.
What are the key properties of S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen?
S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen has a molecular weight of 326.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-[6-(cyclopropanecarbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]carbamothioate;molecular hydrogen is sourced from PubChem (CID 143553754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).