methyl 2-[[benzyl(propyl)carbamothioyl]amino]-1,3-benzothiazole-6-carboxylate

C20H21N3O2S2 — CID 3532940

IUPACmethyl 2-[[benzyl(propyl)carbamothioyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCCN(Cc1ccccc1)C(=S)Nc1nc2ccc(C(=O)OC)cc2s1
InChIInChI=1S/C20H21N3O2S2/c1-3-11-23(13-14-7-5-4-6-8-14)20(26)22-19-21-16-10-9-15(18(24)25-2)12-17(16)27-19/h4-10,12H,3,11,13H2,1-2H3,(H,21,22,26)
InChIKeyHLBMZEOPBLKKPT-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.69
Rot. Bonds6

About methyl 2-[[benzyl(propyl)carbamothioyl]amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[benzyl(propyl)carbamothioyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 3532940) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is methyl 2-[[benzyl(propyl)carbamothioyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[benzyl(propyl)carbamothioyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID3532940
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Namemethyl 2-[[benzyl(propyl)carbamothioyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCCN(Cc1ccccc1)C(=S)Nc1nc2ccc(C(=O)OC)cc2s1
InChIInChI=1S/C20H21N3O2S2/c1-3-11-23(13-14-7-5-4-6-8-14)20(26)22-19-21-16-10-9-15(18(24)25-2)12-17(16)27-19/h4-10,12H,3,11,13H2,1-2H3,(H,21,22,26)
InChIKeyHLBMZEOPBLKKPT-UHFFFAOYSA-N
XLogP4.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate
CID 82549746
methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 41085873
methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 126194394
methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41145905
methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 17128406

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[benzyl(propyl)carbamothioyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[benzyl(propyl)carbamothioyl]amino]-1,3-benzothiazole-6-carboxylate (CID 3532940) is methyl 2-[[benzyl(propyl)carbamothioyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[benzyl(propyl)carbamothioyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[benzyl(propyl)carbamothioyl]amino]-1,3-benzothiazole-6-carboxylate is CCCN(Cc1ccccc1)C(=S)Nc1nc2ccc(C(=O)OC)cc2s1.
What is the InChIKey of methyl 2-[[benzyl(propyl)carbamothioyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is HLBMZEOPBLKKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-3-11-23(13-14-7-5-4-6-8-14)20(26)22-19-21-16-10-9-15(18(24)25-2)12-17(16)27-19/h4-10,12H,3,11,13H2,1-2H3,(H,21,22,26).
What are the key properties of methyl 2-[[benzyl(propyl)carbamothioyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[benzyl(propyl)carbamothioyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[benzyl(propyl)carbamothioyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3532940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).