methyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate

C14H15ClN2O4S2 — CID 51124729

IUPACmethyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)c2ccc(S(C)(=O)=O)cc2)nc1Cl
InChIInChI=1S/C14H15ClN2O4S2/c1-8(9-4-6-10(7-5-9)23(3,19)20)16-14-17-12(15)11(22-14)13(18)21-2/h4-8H,1-3H3,(H,16,17)
InChIKeyOYKIVLAIXWRNAV-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.16
Rot. Bonds5

About methyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate (PubChem CID 51124729) has the molecular formula C14H15ClN2O4S2 and a molecular weight of 374.87 g/mol. Its IUPAC name is methyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate
PubChem CID51124729
Molecular FormulaC14H15ClN2O4S2
Molecular Weight374.87 g/mol
Exact Mass374.02
IUPAC Namemethyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(C)c2ccc(S(C)(=O)=O)cc2)nc1Cl
InChIInChI=1S/C14H15ClN2O4S2/c1-8(9-4-6-10(7-5-9)23(3,19)20)16-14-17-12(15)11(22-14)13(18)21-2/h4-8H,1-3H3,(H,16,17)
InChIKeyOYKIVLAIXWRNAV-UHFFFAOYSA-N
XLogP3.16
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 61478614
methyl 4-chloro-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 62119442
methyl 2-[(1-anilino-1-oxopropan-2-yl)amino]-4-chloro-1,3-thiazole-5-carboxylate
CID 133310996
methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 54955467
methyl 4-chloro-2-[[(2R)-2-hydroxypropyl]amino]-1,3-thiazole-5-carboxylate
CID 93314166
methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 103768475
methyl 4-methyl-2-[1-(1H-pyrazol-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 106218801
methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 115423903
methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate
CID 115885993
methyl 4-chloro-2-(4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60845269
methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 60844908

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate (CID 51124729) is methyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(C)c2ccc(S(C)(=O)=O)cc2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is OYKIVLAIXWRNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4S2/c1-8(9-4-6-10(7-5-9)23(3,19)20)16-14-17-12(15)11(22-14)13(18)21-2/h4-8H,1-3H3,(H,16,17).
What are the key properties of methyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 374.87 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[1-(4-methylsulfonylphenyl)ethylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 51124729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).