ethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C17H20ClN3O3S — CID 168623506

IUPACethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(C(C)C)cc(Cl)c2O)n1
InChIInChI=1S/C17H20ClN3O3S/c1-4-24-15(22)7-13-9-25-17(20-13)21-19-8-12-5-11(10(2)3)6-14(18)16(12)23/h5-6,8-10,23H,4,7H2,1-3H3,(H,20,21)
InChIKeyJPXHHIWTVDMMKV-UHFFFAOYSA-N
MW381.89 g/mol
LogP4.18
Rot. Bonds7

About ethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623506) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623506
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Nameethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(C(C)C)cc(Cl)c2O)n1
InChIInChI=1S/C17H20ClN3O3S/c1-4-24-15(22)7-13-9-25-17(20-13)21-19-8-12-5-11(10(2)3)6-14(18)16(12)23/h5-6,8-10,23H,4,7H2,1-3H3,(H,20,21)
InChIKeyJPXHHIWTVDMMKV-UHFFFAOYSA-N
XLogP4.18
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168600692
ethyl 2-[2-[2-[(5-chloro-2-fluoro-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622977
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-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625038
ethyl 2-[5-chloro-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]propanoate
CID 168624696
2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 168624712
ethyl 2-[2-[2-[(3,5-dichloro-2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622876
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-[(2-bromo-5-chloro-3-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625372
ethyl 2-[2-[2-[(2-hydroxy-4,5-dimethyl-3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623470
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623506) is ethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(C(C)C)cc(Cl)c2O)n1.
What is the InChIKey of ethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is JPXHHIWTVDMMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-4-24-15(22)7-13-9-25-17(20-13)21-19-8-12-5-11(10(2)3)6-14(18)16(12)23/h5-6,8-10,23H,4,7H2,1-3H3,(H,20,21).
What are the key properties of ethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 381.89 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).