2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate

C6H6Cl2N2O2S — CID 91370954

IUPAC2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate
SMILESO=C(OCCCl)N(Cl)c1nccs1
InChIInChI=1S/C6H6Cl2N2O2S/c7-1-3-12-6(11)10(8)5-9-2-4-13-5/h2,4H,1,3H2
InChIKeyLNQHWVWRIYZZAX-UHFFFAOYSA-N
MW241.10 g/mol
LogP2.48
Rot. Bonds3

About 2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate

2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate (PubChem CID 91370954) has the molecular formula C6H6Cl2N2O2S and a molecular weight of 241.10 g/mol. Its IUPAC name is 2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Name2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate
PubChem CID91370954
Molecular FormulaC6H6Cl2N2O2S
Molecular Weight241.10 g/mol
Exact Mass239.95
IUPAC Name2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate
SMILESO=C(OCCCl)N(Cl)c1nccs1
InChIInChI=1S/C6H6Cl2N2O2S/c7-1-3-12-6(11)10(8)5-9-2-4-13-5/h2,4H,1,3H2
InChIKeyLNQHWVWRIYZZAX-UHFFFAOYSA-N
XLogP2.48
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.10
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate?
The IUPAC name of 2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate (CID 91370954) is 2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for 2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate?
The canonical SMILES for 2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate is O=C(OCCCl)N(Cl)c1nccs1.
What is the InChIKey of 2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate?
The InChIKey is LNQHWVWRIYZZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2N2O2S/c7-1-3-12-6(11)10(8)5-9-2-4-13-5/h2,4H,1,3H2.
What are the key properties of 2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate?
2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate has a molecular weight of 241.10 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-chloro-N-(1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 91370954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).