butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate

C14H18N2O2S — CID 82549191

IUPACbutyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NCC)sc2c1
InChIInChI=1S/C14H18N2O2S/c1-3-5-8-18-13(17)10-6-7-11-12(9-10)19-14(16-11)15-4-2/h6-7,9H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyQSVSQZXGOZUZLD-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.68
Rot. Bonds6

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

butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 82549191) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namebutyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID82549191
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Namebutyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)c1ccc2nc(NCC)sc2c1
InChIInChI=1S/C14H18N2O2S/c1-3-5-8-18-13(17)10-6-7-11-12(9-10)19-14(16-11)15-4-2/h6-7,9H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyQSVSQZXGOZUZLD-UHFFFAOYSA-N
XLogP3.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
2-ethoxyethyl 2-(propylamino)-1,3-benzothiazole-6-carboxylate
CID 82549183
butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 40865078
butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 17127785
propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate
CID 82549746
butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17127846
butyl 2-[(2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127731
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
butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127895
butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127910
butyl 2-[(5-phenylfuran-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127835

Frequently Asked Questions

What is the IUPAC name of butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate (CID 82549191) is butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate is CCCCOC(=O)c1ccc2nc(NCC)sc2c1.
What is the InChIKey of butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is QSVSQZXGOZUZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-5-8-18-13(17)10-6-7-11-12(9-10)19-14(16-11)15-4-2/h6-7,9H,3-5,8H2,1-2H3,(H,15,16).
What are the key properties of butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate?
butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 278.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 82549191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).