(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate

C18H16ClN3O4S2 — CID 46646408

IUPAC(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCC(=O)Nc1nc(COC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)cs1
InChIInChI=1S/C18H16ClN3O4S2/c1-10-16(17(24)26-7-13-9-27-18(22-13)21-11(2)23)28-15(20-10)8-25-14-5-3-12(19)4-6-14/h3-6,9H,7-8H2,1-2H3,(H,21,22,23)
InChIKeyMCMVKWDKBXBAFC-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.46
Rot. Bonds7

About (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate

(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 46646408) has the molecular formula C18H16ClN3O4S2 and a molecular weight of 437.93 g/mol. Its IUPAC name is (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID46646408
Molecular FormulaC18H16ClN3O4S2
Molecular Weight437.93 g/mol
Exact Mass437.03
IUPAC Name(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCC(=O)Nc1nc(COC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)cs1
InChIInChI=1S/C18H16ClN3O4S2/c1-10-16(17(24)26-7-13-9-27-18(22-13)21-11(2)23)28-15(20-10)8-25-14-5-3-12(19)4-6-14/h3-6,9H,7-8H2,1-2H3,(H,21,22,23)
InChIKeyMCMVKWDKBXBAFC-UHFFFAOYSA-N
XLogP4.46
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 46646474
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 55449679
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 42922482
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 55449738
N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55546254
2-[(4-chlorophenoxy)methyl]-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55722698
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 55449617
2-[(4-chlorophenoxy)methyl]-4-methyl-N,N-di(propan-2-yl)-1,3-thiazole-5-carboxamide
CID 56530490
(2-acetamido-1,3-thiazol-4-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate
CID 9404250
ethyl 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 46741030
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936066
3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
CID 119232739

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 46646408) is (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate is CC(=O)Nc1nc(COC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)cs1.
What is the InChIKey of (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is MCMVKWDKBXBAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S2/c1-10-16(17(24)26-7-13-9-27-18(22-13)21-11(2)23)28-15(20-10)8-25-14-5-3-12(19)4-6-14/h3-6,9H,7-8H2,1-2H3,(H,21,22,23).
What are the key properties of (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 437.93 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46646408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).