butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate

C17H16N2O3S2 — CID 17127785

IUPACbutyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIInChI=1S/C17H16N2O3S2/c1-2-3-8-22-16(21)11-6-7-12-14(10-11)24-17(18-12)19-15(20)13-5-4-9-23-13/h4-7,9-10H,2-3,8H2,1H3,(H,18,19,20)
InChIKeySVOMWBYBOGSCCD-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.57
Rot. Bonds6

About butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate

butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 17127785) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namebutyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID17127785
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Namebutyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIInChI=1S/C17H16N2O3S2/c1-2-3-8-22-16(21)11-6-7-12-14(10-11)24-17(18-12)19-15(20)13-5-4-9-23-13/h4-7,9-10H,2-3,8H2,1H3,(H,18,19,20)
InChIKeySVOMWBYBOGSCCD-UHFFFAOYSA-N
XLogP4.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127731
butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127730
butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
CID 82549191
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 40865078
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127835
butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127895
butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17127846
butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127781
N-(6-tert-butyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 53268944
butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127910

Frequently Asked Questions

What is the IUPAC name of butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate (CID 17127785) is butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate is CCCCOC(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1.
What is the InChIKey of butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is SVOMWBYBOGSCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-2-3-8-22-16(21)11-6-7-12-14(10-11)24-17(18-12)19-15(20)13-5-4-9-23-13/h4-7,9-10H,2-3,8H2,1H3,(H,18,19,20).
What are the key properties of butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate?
butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17127785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).