ethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate

C12H11ClN2O2S — CID 172681432

IUPACethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate
SMILESCCOC(=O)N=c1sccn1-c1cccc(Cl)c1
InChIInChI=1S/C12H11ClN2O2S/c1-2-17-12(16)14-11-15(6-7-18-11)10-5-3-4-9(13)8-10/h3-8H,2H2,1H3
InChIKeyALLLGQQOWOAHKJ-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.25
Rot. Bonds2

About ethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate

ethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate (PubChem CID 172681432) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is ethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate
PubChem CID172681432
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Nameethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate
SMILESCCOC(=O)N=c1sccn1-c1cccc(Cl)c1
InChIInChI=1S/C12H11ClN2O2S/c1-2-17-12(16)14-11-15(6-7-18-11)10-5-3-4-9(13)8-10/h3-8H,2H2,1H3
InChIKeyALLLGQQOWOAHKJ-UHFFFAOYSA-N
XLogP3.25
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate?
The IUPAC name of ethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate (CID 172681432) is ethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate.
What is the SMILES notation for ethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate?
The canonical SMILES for ethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate is CCOC(=O)N=c1sccn1-c1cccc(Cl)c1.
What is the InChIKey of ethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate?
The InChIKey is ALLLGQQOWOAHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-2-17-12(16)14-11-15(6-7-18-11)10-5-3-4-9(13)8-10/h3-8H,2H2,1H3.
What are the key properties of ethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate?
ethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate has a molecular weight of 282.75 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]carbamate is sourced from PubChem (CID 172681432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).