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

C18H23N3O2S2 — CID 168623106

IUPACethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc(SCC(C)C)c2)n1
InChIInChI=1S/C18H23N3O2S2/c1-4-23-17(22)9-15-12-25-18(20-15)21-19-10-14-6-5-7-16(8-14)24-11-13(2)3/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,20,21)
InChIKeyBVTCFZLHOSVKKH-UHFFFAOYSA-N
MW377.54 g/mol
LogP4.44
Rot. Bonds9

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

ethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623106) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623106
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC Nameethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cccc(SCC(C)C)c2)n1
InChIInChI=1S/C18H23N3O2S2/c1-4-23-17(22)9-15-12-25-18(20-15)21-19-10-14-6-5-7-16(8-14)24-11-13(2)3/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,20,21)
InChIKeyBVTCFZLHOSVKKH-UHFFFAOYSA-N
XLogP4.44
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(2Z)-2-[[3-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110535029
ethyl 2-[2-[2-[[3-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622973
propan-2-yl 3-[3-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoate
CID 168623449
ethyl 2-[2-[2-[(4-tert-butylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625203
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-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624372
ethyl 2-[2-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 5350042
ethyl 2-[2-[2-[[3,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622795
ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625125
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[(4-chloro-3-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622672
ethyl 2-[2-[2-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624014

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623106) is ethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cccc(SCC(C)C)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is BVTCFZLHOSVKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-4-23-17(22)9-15-12-25-18(20-15)21-19-10-14-6-5-7-16(8-14)24-11-13(2)3/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,20,21).
What are the key properties of ethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 377.54 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[3-(2-methylpropylsulfanyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).