2-chloro-5-(isocyanatomethyl)-1,3-thiazole

C5H3ClN2OS — CID 119083048

IUPAC2-chloro-5-(isocyanatomethyl)-1,3-thiazole
SMILESO=C=NCc1cnc(Cl)s1
InChIInChI=1S/C5H3ClN2OS/c6-5-8-2-4(10-5)1-7-3-9/h2H,1H2
InChIKeyLKRSRMFOILDZPR-UHFFFAOYSA-N
MW174.61 g/mol
LogP1.63
Rot. Bonds2

About 2-chloro-5-(isocyanatomethyl)-1,3-thiazole

2-chloro-5-(isocyanatomethyl)-1,3-thiazole (PubChem CID 119083048) has the molecular formula C5H3ClN2OS and a molecular weight of 174.61 g/mol. Its IUPAC name is 2-chloro-5-(isocyanatomethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-(isocyanatomethyl)-1,3-thiazole
PubChem CID119083048
Molecular FormulaC5H3ClN2OS
Molecular Weight174.61 g/mol
Exact Mass173.97
IUPAC Name2-chloro-5-(isocyanatomethyl)-1,3-thiazole
SMILESO=C=NCc1cnc(Cl)s1
InChIInChI=1S/C5H3ClN2OS/c6-5-8-2-4(10-5)1-7-3-9/h2H,1H2
InChIKeyLKRSRMFOILDZPR-UHFFFAOYSA-N
XLogP1.63
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.61
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(isothiocyanatomethyl)-1,3-thiazole
CID 22450549
2-chloro-5-propyl-1,3-thiazole
CID 56625607
2-chloro-5-(2,2-dimethylpropyl)-1,3-thiazole
CID 59623704
[[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 44555954
N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 79764595
(2-chloro-1,3-thiazol-5-yl)methyl carbamate
CID 126697211
N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-methylpropane-1,3-diamine
CID 81493193
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-ethylpropan-2-amine
CID 79765211
1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidine-2,5-dione
CID 79764600
2-chloro-5-[(5-chloro-3-pyridinyl)methyl]-1,3-thiazole
CID 70242360
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-methylcyclopropanamine
CID 79765082
2-chloro-5-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazole
CID 79764739

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(isocyanatomethyl)-1,3-thiazole?
The IUPAC name of 2-chloro-5-(isocyanatomethyl)-1,3-thiazole (CID 119083048) is 2-chloro-5-(isocyanatomethyl)-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-(isocyanatomethyl)-1,3-thiazole?
The canonical SMILES for 2-chloro-5-(isocyanatomethyl)-1,3-thiazole is O=C=NCc1cnc(Cl)s1.
What is the InChIKey of 2-chloro-5-(isocyanatomethyl)-1,3-thiazole?
The InChIKey is LKRSRMFOILDZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN2OS/c6-5-8-2-4(10-5)1-7-3-9/h2H,1H2.
What are the key properties of 2-chloro-5-(isocyanatomethyl)-1,3-thiazole?
2-chloro-5-(isocyanatomethyl)-1,3-thiazole has a molecular weight of 174.61 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(isocyanatomethyl)-1,3-thiazole is sourced from PubChem (CID 119083048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).