methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate

C14H23ClN2O2S — CID 107817531

IUPACmethyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCCCCCC(C)C)nc1Cl
InChIInChI=1S/C14H23ClN2O2S/c1-10(2)8-6-4-5-7-9-16-14-17-12(15)11(20-14)13(18)19-3/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyIMUNAUCMSRPEEO-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.60
Rot. Bonds9

About methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate (PubChem CID 107817531) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate
PubChem CID107817531
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC Namemethyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCCCCCC(C)C)nc1Cl
InChIInChI=1S/C14H23ClN2O2S/c1-10(2)8-6-4-5-7-9-16-14-17-12(15)11(20-14)13(18)19-3/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyIMUNAUCMSRPEEO-UHFFFAOYSA-N
XLogP4.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-chloro-2-(6-methylsulfanylhexylamino)-1,3-thiazole-5-carboxylate
CID 113413390
methyl 4-chloro-2-[[(2R)-2-hydroxypropyl]amino]-1,3-thiazole-5-carboxylate
CID 93314166
methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate
CID 64597021
methyl 5-methyl-2-(5-methylhexylamino)-1,3-thiazole-4-carboxylate
CID 113307344
methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 54955467
methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844910
methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate
CID 104952855
methyl 4-chloro-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-1,3-thiazole-5-carboxylate
CID 62848698
methyl 4-methyl-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carboxylate
CID 106044634
methyl 2-(3-methoxybutylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 154733975
methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 54926441
methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate
CID 63963192

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate (CID 107817531) is methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCCCCCCC(C)C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is IMUNAUCMSRPEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S/c1-10(2)8-6-4-5-7-9-16-14-17-12(15)11(20-14)13(18)19-3/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 318.87 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 107817531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).