propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate

C21H17N3O4S2 — CID 17128411

IUPACpropan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
SMILESCC(C)OC(=O)c1ccc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1
InChIInChI=1S/C21H17N3O4S2/c1-11(2)27-19(26)13-7-8-14-17(10-13)30-21(22-14)24-20(29)23-18(25)16-9-12-5-3-4-6-15(12)28-16/h3-11H,1-2H3,(H2,22,23,24,25,29)
InChIKeyUMXQBBLXLXAAOJ-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.73
Rot. Bonds4

About propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate

propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 17128411) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID17128411
Molecular FormulaC21H17N3O4S2
Molecular Weight439.52 g/mol
Exact Mass439.07
IUPAC Namepropan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
SMILESCC(C)OC(=O)c1ccc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1
InChIInChI=1S/C21H17N3O4S2/c1-11(2)27-19(26)13-7-8-14-17(10-13)30-21(22-14)24-20(29)23-18(25)16-9-12-5-3-4-6-15(12)28-16/h3-11H,1-2H3,(H2,22,23,24,25,29)
InChIKeyUMXQBBLXLXAAOJ-UHFFFAOYSA-N
XLogP4.73
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128384
propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128386
propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 17128406
propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 15103757
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924
butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127910
propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128254
methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128932
N-(6-propoxy-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 19213740
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
propan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128343

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate (CID 17128411) is propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate is CC(C)OC(=O)c1ccc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1.
What is the InChIKey of propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is UMXQBBLXLXAAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c1-11(2)27-19(26)13-7-8-14-17(10-13)30-21(22-14)24-20(29)23-18(25)16-9-12-5-3-4-6-15(12)28-16/h3-11H,1-2H3,(H2,22,23,24,25,29).
What are the key properties of propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate?
propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(1-benzofuran-2-carbonylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17128411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).