cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate

C16H18N2O2S — CID 7669692

IUPACcis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate
SMILESCc1ccc(Nc2nc(COC(=O)[C@@H]3C[C@@H]3C)cs2)cc1
InChIInChI=1S/C16H18N2O2S/c1-10-3-5-12(6-4-10)17-16-18-13(9-21-16)8-20-15(19)14-7-11(14)2/h3-6,9,11,14H,7-8H2,1-2H3,(H,17,18)/t11-,14+/m0/s1
InChIKeyYOOPTZULPMKSEL-SMDDNHRTSA-N
MW302.40 g/mol
LogP3.89
Rot. Bonds5

About cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate

cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 7669692) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID7669692
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Namecis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate
SMILESCc1ccc(Nc2nc(COC(=O)[C@@H]3C[C@@H]3C)cs2)cc1
InChIInChI=1S/C16H18N2O2S/c1-10-3-5-12(6-4-10)17-16-18-13(9-21-16)8-20-15(19)14-7-11(14)2/h3-6,9,11,14H,7-8H2,1-2H3,(H,17,18)/t11-,14+/m0/s1
InChIKeyYOOPTZULPMKSEL-SMDDNHRTSA-N
XLogP3.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020526
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 5237839
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 18272602
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-cyclohexylpropanoate
CID 7753270
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
CID 7990685
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
CID 7666567
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7966447
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2552631
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate
CID 7841415
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 7662860
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994

Frequently Asked Questions

What is the IUPAC name of cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate (CID 7669692) is cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate is Cc1ccc(Nc2nc(COC(=O)[C@@H]3C[C@@H]3C)cs2)cc1.
What is the InChIKey of cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is YOOPTZULPMKSEL-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-10-3-5-12(6-4-10)17-16-18-13(9-21-16)8-20-15(19)14-7-11(14)2/h3-6,9,11,14H,7-8H2,1-2H3,(H,17,18)/t11-,14+/m0/s1.
What are the key properties of cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate?
cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7669692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).