methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate

C12H19ClN2O2S — CID 54955467

IUPACmethyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCCCCCC(C)Nc1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C12H19ClN2O2S/c1-4-5-6-7-8(2)14-12-15-10(13)9(18-12)11(16)17-3/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyVTGQAMAWJHSWMT-UHFFFAOYSA-N
MW290.82 g/mol
LogP3.96
Rot. Bonds7

About methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate (PubChem CID 54955467) has the molecular formula C12H19ClN2O2S and a molecular weight of 290.82 g/mol. Its IUPAC name is methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate
PubChem CID54955467
Molecular FormulaC12H19ClN2O2S
Molecular Weight290.82 g/mol
Exact Mass290.09
IUPAC Namemethyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCCCCCC(C)Nc1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C12H19ClN2O2S/c1-4-5-6-7-8(2)14-12-15-10(13)9(18-12)11(16)17-3/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyVTGQAMAWJHSWMT-UHFFFAOYSA-N
XLogP3.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate (CID 54955467) is methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate is CCCCCC(C)Nc1nc(Cl)c(C(=O)OC)s1.
What is the InChIKey of methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is VTGQAMAWJHSWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2S/c1-4-5-6-7-8(2)14-12-15-10(13)9(18-12)11(16)17-3/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 290.82 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 54955467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).