benzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate

C20H18N2O3S — CID 170463304

IUPACbenzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate
SMILESCOc1ccc2nc(C#CCCNC(=O)OCc3ccccc3)sc2c1
InChIInChI=1S/C20H18N2O3S/c1-24-16-10-11-17-18(13-16)26-19(22-17)9-5-6-12-21-20(23)25-14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,21,23)
InChIKeyBJUNLEVNOQOBMU-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.97
Rot. Bonds5

About benzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate

benzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate (PubChem CID 170463304) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is benzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate
PubChem CID170463304
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Namebenzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate
SMILESCOc1ccc2nc(C#CCCNC(=O)OCc3ccccc3)sc2c1
InChIInChI=1S/C20H18N2O3S/c1-24-16-10-11-17-18(13-16)26-19(22-17)9-5-6-12-21-20(23)25-14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,21,23)
InChIKeyBJUNLEVNOQOBMU-UHFFFAOYSA-N
XLogP3.97
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(5-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463672
benzyl N-[4-(3-fluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462400
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate
CID 170462185
benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate
CID 170463408
benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170463119
benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate
CID 170462128
benzyl N-[4-(3,4-difluoro-5-methoxyphenyl)but-3-ynyl]carbamate
CID 170462865
benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate
CID 170493893
4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463123
benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate
CID 170462445

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate (CID 170463304) is benzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate is COc1ccc2nc(C#CCCNC(=O)OCc3ccccc3)sc2c1.
What is the InChIKey of benzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate?
The InChIKey is BJUNLEVNOQOBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-24-16-10-11-17-18(13-16)26-19(22-17)9-5-6-12-21-20(23)25-14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,6,12,14H2,1H3,(H,21,23).
What are the key properties of benzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate?
benzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate has a molecular weight of 366.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170463304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).