methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate

C14H14ClN3O3S — CID 133310996

IUPACmethyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)C(=O)Nc2ccccc2)nc1Cl
InChIInChI=1S/C14H14ClN3O3S/c1-8(12(19)17-9-6-4-3-5-7-9)16-14-18-11(15)10(22-14)13(20)21-2/h3-8H,1-2H3,(H,16,18)(H,17,19)
InChIKeyHBVRFBXZUBWFED-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.02
Rot. Bonds5

About methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate

methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 133310996) has the molecular formula C14H14ClN3O3S and a molecular weight of 339.80 g/mol. Its IUPAC name is methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID133310996
Molecular FormulaC14H14ClN3O3S
Molecular Weight339.80 g/mol
Exact Mass339.04
IUPAC Namemethyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)C(=O)Nc2ccccc2)nc1Cl
InChIInChI=1S/C14H14ClN3O3S/c1-8(12(19)17-9-6-4-3-5-7-9)16-14-18-11(15)10(22-14)13(20)21-2/h3-8H,1-2H3,(H,16,18)(H,17,19)
InChIKeyHBVRFBXZUBWFED-UHFFFAOYSA-N
XLogP3.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844910
methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 103768475
methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 103894493
methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate
CID 115885993
methyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate
CID 51124729
(2R)-2-(3,5-dimethoxyanilino)-N-phenylpropanamide
CID 40938038
methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 60844908
methyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844917
methyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 115886104
2-[(1-chloroisoquinolin-3-yl)amino]-N-phenylpropanamide
CID 133310982
methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 54955467
2-(2-chloroanilino)-N-phenylpropanamide
CID 43083833

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate (CID 133310996) is methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(C)C(=O)Nc2ccccc2)nc1Cl.
What is the InChIKey of methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is HBVRFBXZUBWFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S/c1-8(12(19)17-9-6-4-3-5-7-9)16-14-18-11(15)10(22-14)13(20)21-2/h3-8H,1-2H3,(H,16,18)(H,17,19).
What are the key properties of methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 339.80 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133310996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).