ethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C17H15ClN4O2S — CID 168624124

IUPACethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc3nc(Cl)ccc3c2)n1
InChIInChI=1S/C17H15ClN4O2S/c1-2-24-16(23)8-13-10-25-17(20-13)22-19-9-11-3-5-14-12(7-11)4-6-15(18)21-14/h3-7,9-10H,2,8H2,1H3,(H,20,22)
InChIKeyASBQWUCYDNAPQR-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.90
Rot. Bonds6

About ethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624124) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168624124
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Nameethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc3nc(Cl)ccc3c2)n1
InChIInChI=1S/C17H15ClN4O2S/c1-2-24-16(23)8-13-10-25-17(20-13)22-19-9-11-3-5-14-12(7-11)4-6-15(18)21-14/h3-7,9-10H,2,8H2,1H3,(H,20,22)
InChIKeyASBQWUCYDNAPQR-UHFFFAOYSA-N
XLogP3.90
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[2-[(4-chloro-3-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622672
ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622624
ethyl 2-[2-[2-[[4-[(6-chloro-3-pyridinyl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625250
ethyl 2-[2-[2-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625012
ethyl 2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168600692
ethyl 2-[2-[(2Z)-2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110533596
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[(3-chloro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623517
ethyl 2-[2-[2-[[4-(3-chlorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623409
ethyl 2-[2-[2-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624014
ethyl 2-[2-[2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622674
ethyl 2-[2-[2-[[4-ethoxy-3-(hydroxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624521

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624124) is ethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc3nc(Cl)ccc3c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is ASBQWUCYDNAPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-2-24-16(23)8-13-10-25-17(20-13)22-19-9-11-3-5-14-12(7-11)4-6-15(18)21-14/h3-7,9-10H,2,8H2,1H3,(H,20,22).
What are the key properties of ethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 374.85 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).