butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

C23H20N2O4S — CID 17127835

IUPACbutyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccccc4)o3)sc2c1
InChIInChI=1S/C23H20N2O4S/c1-2-3-13-28-22(27)16-9-10-17-20(14-16)30-23(24-17)25-21(26)19-12-11-18(29-19)15-7-5-4-6-8-15/h4-12,14H,2-3,13H2,1H3,(H,24,25,26)
InChIKeyGFRUULRCXNOMQJ-UHFFFAOYSA-N
MW420.49 g/mol
LogP5.77
Rot. Bonds7

About butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17127835) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namebutyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID17127835
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Namebutyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccccc4)o3)sc2c1
InChIInChI=1S/C23H20N2O4S/c1-2-3-13-28-22(27)16-9-10-17-20(14-16)30-23(24-17)25-21(26)19-12-11-18(29-19)15-7-5-4-6-8-15/h4-12,14H,2-3,13H2,1H3,(H,24,25,26)
InChIKeyGFRUULRCXNOMQJ-UHFFFAOYSA-N
XLogP5.77
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127731
methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128870
butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 17127785
butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
CID 82549191
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
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-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127730
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260
propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate
CID 82549746

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (CID 17127835) is butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(-c4ccccc4)o3)sc2c1.
What is the InChIKey of butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is GFRUULRCXNOMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-2-3-13-28-22(27)16-9-10-17-20(14-16)30-23(24-17)25-21(26)19-12-11-18(29-19)15-7-5-4-6-8-15/h4-12,14H,2-3,13H2,1H3,(H,24,25,26).
What are the key properties of butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17127835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).