butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate

C23H25N3O4S2 — CID 17127910

IUPACbutyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)sc2c1
InChIInChI=1S/C23H25N3O4S2/c1-4-5-12-29-21(28)16-8-11-18-19(13-16)32-23(24-18)26-22(31)25-20(27)15-6-9-17(10-7-15)30-14(2)3/h6-11,13-14H,4-5,12H2,1-3H3,(H2,24,25,26,27,31)
InChIKeyXXQVGCGZFGOGGL-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.17
Rot. Bonds8

About butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate

butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17127910) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namebutyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID17127910
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Namebutyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)sc2c1
InChIInChI=1S/C23H25N3O4S2/c1-4-5-12-29-21(28)16-8-11-18-19(13-16)32-23(24-18)26-22(31)25-20(27)15-6-9-17(10-7-15)30-14(2)3/h6-11,13-14H,4-5,12H2,1-3H3,(H2,24,25,26,27,31)
InChIKeyXXQVGCGZFGOGGL-UHFFFAOYSA-N
XLogP5.17
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127895
butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 40865078
propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128384
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1305718
butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
CID 82549191
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 17128406
butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127731
butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 17127785
butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17127846
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate (CID 17127910) is butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate is CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)sc2c1.
What is the InChIKey of butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is XXQVGCGZFGOGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-4-5-12-29-21(28)16-8-11-18-19(13-16)32-23(24-18)26-22(31)25-20(27)15-6-9-17(10-7-15)30-14(2)3/h6-11,13-14H,4-5,12H2,1-3H3,(H2,24,25,26,27,31).
What are the key properties of butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate?
butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17127910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).