butyl N-[5-[hydroxy-(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamate

C16H20N2O4S — CID 175688859

IUPACbutyl N-[5-[hydroxy-(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCCCCOC(=O)Nc1ncc(C(O)c2cccc(OC)c2)s1
InChIInChI=1S/C16H20N2O4S/c1-3-4-8-22-16(20)18-15-17-10-13(23-15)14(19)11-6-5-7-12(9-11)21-2/h5-7,9-10,14,19H,3-4,8H2,1-2H3,(H,17,18,20)
InChIKeyCEOGVCFFEBUOHD-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.58
Rot. Bonds7

About butyl N-[5-[hydroxy-(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamate

butyl N-[5-[hydroxy-(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 175688859) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is butyl N-[5-[hydroxy-(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[5-[hydroxy-(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamate
PubChem CID175688859
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namebutyl N-[5-[hydroxy-(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCCCCOC(=O)Nc1ncc(C(O)c2cccc(OC)c2)s1
InChIInChI=1S/C16H20N2O4S/c1-3-4-8-22-16(20)18-15-17-10-13(23-15)14(19)11-6-5-7-12(9-11)21-2/h5-7,9-10,14,19H,3-4,8H2,1-2H3,(H,17,18,20)
InChIKeyCEOGVCFFEBUOHD-UHFFFAOYSA-N
XLogP3.58
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[2-hydroxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]ethyl]carbamate
CID 138472949
butyl 2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]acetate
CID 81373195
butyl N-(6-ethoxy-1,3-benzothiazol-2-yl)carbamate
CID 108747722
1-(3-methoxyphenyl)-2-(propylamino)ethanol
CID 15006474
[3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate
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(4,5-dibromothiophen-2-yl)-(3-propoxyphenyl)methanol
CID 80535665
[4-hydroxy-3-(3-methoxyphenyl)heptyl] N-tert-butylcarbamate
CID 170945321
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
N-butyl-3-methoxy-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 4052929
methyl N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamate
CID 110663358
methyl 3-methoxy-2-(3-methoxyphenyl)propanoate
CID 117243532

Frequently Asked Questions

What is the IUPAC name of butyl N-[5-[hydroxy-(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of butyl N-[5-[hydroxy-(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamate (CID 175688859) is butyl N-[5-[hydroxy-(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for butyl N-[5-[hydroxy-(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for butyl N-[5-[hydroxy-(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamate is CCCCOC(=O)Nc1ncc(C(O)c2cccc(OC)c2)s1.
What is the InChIKey of butyl N-[5-[hydroxy-(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is CEOGVCFFEBUOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-3-4-8-22-16(20)18-15-17-10-13(23-15)14(19)11-6-5-7-12(9-11)21-2/h5-7,9-10,14,19H,3-4,8H2,1-2H3,(H,17,18,20).
What are the key properties of butyl N-[5-[hydroxy-(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamate?
butyl N-[5-[hydroxy-(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 336.41 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-[hydroxy-(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 175688859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).