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

C8H11ClN2O2S — CID 60844910

IUPACmethyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)C)nc1Cl
InChIInChI=1S/C8H11ClN2O2S/c1-4(2)10-8-11-6(9)5(14-8)7(12)13-3/h4H,1-3H3,(H,10,11)
InChIKeyIXVQSSIRTGXADU-UHFFFAOYSA-N
MW234.71 g/mol
LogP2.40
Rot. Bonds3

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

methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate (PubChem CID 60844910) has the molecular formula C8H11ClN2O2S and a molecular weight of 234.71 g/mol. Its IUPAC name is methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
PubChem CID60844910
Molecular FormulaC8H11ClN2O2S
Molecular Weight234.71 g/mol
Exact Mass234.02
IUPAC Namemethyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)C)nc1Cl
InChIInChI=1S/C8H11ClN2O2S/c1-4(2)10-8-11-6(9)5(14-8)7(12)13-3/h4H,1-3H3,(H,10,11)
InChIKeyIXVQSSIRTGXADU-UHFFFAOYSA-N
XLogP2.40
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.71
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate (CID 60844910) is methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(C)C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is IXVQSSIRTGXADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2S/c1-4(2)10-8-11-6(9)5(14-8)7(12)13-3/h4H,1-3H3,(H,10,11).
What are the key properties of methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 234.71 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60844910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).