benzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate

C16H18N2O3S — CID 170493516

IUPACbenzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ncc(CO)s1)OCc1ccccc1
InChIInChI=1S/C16H18N2O3S/c19-11-14-10-18-15(22-14)8-4-5-9-17-16(20)21-12-13-6-2-1-3-7-13/h1-4,6-8,10,19H,5,9,11-12H2,(H,17,20)
InChIKeyKCQJPWCZZWFPLJ-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.97
Rot. Bonds7

About benzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate

benzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate (PubChem CID 170493516) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is benzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate
PubChem CID170493516
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namebenzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ncc(CO)s1)OCc1ccccc1
InChIInChI=1S/C16H18N2O3S/c19-11-14-10-18-15(22-14)8-4-5-9-17-16(20)21-12-13-6-2-1-3-7-13/h1-4,6-8,10,19H,5,9,11-12H2,(H,17,20)
InChIKeyKCQJPWCZZWFPLJ-UHFFFAOYSA-N
XLogP2.97
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate
CID 170493753
benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate
CID 170494153
methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate
CID 170494391
benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493789
benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
CID 170494132
benzyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493768
benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493458
benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170493488
2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid
CID 170494109
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate
CID 170493420

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate (CID 170493516) is benzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate is O=C(NCCC=Cc1ncc(CO)s1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate?
The InChIKey is KCQJPWCZZWFPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-11-14-10-18-15(22-14)8-4-5-9-17-16(20)21-12-13-6-2-1-3-7-13/h1-4,6-8,10,19H,5,9,11-12H2,(H,17,20).
What are the key properties of benzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate?
benzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate has a molecular weight of 318.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate is sourced from PubChem (CID 170493516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).