ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate

C17H15N3O2S2 — CID 108782597

IUPACethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=S)Nc3ccccc3)sc2c1
InChIInChI=1S/C17H15N3O2S2/c1-2-22-15(21)11-8-9-13-14(10-11)24-17(19-13)20-16(23)18-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,18,19,20,23)
InChIKeyGPBMKRQQPGKKDE-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.28
Rot. Bonds4

About ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate

ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 108782597) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID108782597
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Nameethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=S)Nc3ccccc3)sc2c1
InChIInChI=1S/C17H15N3O2S2/c1-2-22-15(21)11-8-9-13-14(10-11)24-17(19-13)20-16(23)18-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,18,19,20,23)
InChIKeyGPBMKRQQPGKKDE-UHFFFAOYSA-N
XLogP4.28
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950
ethyl 2-(3-phenylsulfanylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 5082324
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 43854833
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739212
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate (CID 108782597) is ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=S)Nc3ccccc3)sc2c1.
What is the InChIKey of ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is GPBMKRQQPGKKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-2-22-15(21)11-8-9-13-14(10-11)24-17(19-13)20-16(23)18-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,18,19,20,23).
What are the key properties of ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 357.46 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108782597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).