ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate

C16H19N3O2S — CID 171131857

IUPACethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NN=C(C)c2ccc(C)cc2)nc1C
InChIInChI=1S/C16H19N3O2S/c1-5-21-15(20)14-12(4)17-16(22-14)19-18-11(3)13-8-6-10(2)7-9-13/h6-9H,5H2,1-4H3,(H,17,19)
InChIKeyIPOXDBATCRDGEE-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.77
Rot. Bonds5

About ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate (PubChem CID 171131857) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
PubChem CID171131857
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Nameethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NN=C(C)c2ccc(C)cc2)nc1C
InChIInChI=1S/C16H19N3O2S/c1-5-21-15(20)14-12(4)17-16(22-14)19-18-11(3)13-8-6-10(2)7-9-13/h6-9H,5H2,1-4H3,(H,17,19)
InChIKeyIPOXDBATCRDGEE-UHFFFAOYSA-N
XLogP3.77
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 73354002
ethyl 2-[(2Z)-2-[(4-ethoxycarbonylphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 124748851
ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266801
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 2-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3562990
ethyl 4-methyl-2-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 5398827
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
ethyl 4-methyl-2-[(6-methylpyridine-3-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 18149014
ethyl 2-[[5-ethoxycarbonyl-4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16653208
ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 142196608
ethyl 2-(methanesulfonamido)-4-methyl-1,3-thiazole-5-carboxylate
CID 2989996
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 7579199

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate (CID 171131857) is ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NN=C(C)c2ccc(C)cc2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
The InChIKey is IPOXDBATCRDGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-5-21-15(20)14-12(4)17-16(22-14)19-18-11(3)13-8-6-10(2)7-9-13/h6-9H,5H2,1-4H3,(H,17,19).
What are the key properties of ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 171131857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).