ethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate

C17H20N2O3S2 — CID 91146150

IUPACethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(SC)nc1C(=O)NC(C)Cc1ccccc1
InChIInChI=1S/C17H20N2O3S2/c1-4-22-16(21)14-13(19-17(23-3)24-14)15(20)18-11(2)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,18,20)
InChIKeyLFJLUKCBQSCHGD-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.40
Rot. Bonds7

About ethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate

ethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate (PubChem CID 91146150) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate
PubChem CID91146150
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Nameethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(SC)nc1C(=O)NC(C)Cc1ccccc1
InChIInChI=1S/C17H20N2O3S2/c1-4-22-16(21)14-13(19-17(23-3)24-14)15(20)18-11(2)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,18,20)
InChIKeyLFJLUKCBQSCHGD-UHFFFAOYSA-N
XLogP3.40
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 13441328
ethyl 2-methylsulfanyl-4-[(triphenyl-λ5-phosphanylidene)amino]-1,3-thiazole-5-carboxylate
CID 10896100
ethyl 2-methylsulfanyl-6-phenylmethoxythieno[2,3-d][1,3]thiazole-5-carboxylate
CID 155310701
4-amino-N-(1-phenylpropan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 63010551
2-amino-N-(1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide
CID 63010937
2-amino-6-methyl-N-(1-phenylpropan-2-yl)quinazoline-4-carboxamide
CID 68502437
6-amino-N-(1-phenylpropan-2-yl)pyridine-2-carboxamide
CID 63010622
N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 102304952
ethyl 2-benzylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 122377273
ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215
2-methylsulfanyl-N-[(2R)-1-pyridin-3-ylpropan-2-yl]-1,3-thiazole-4-carboxamide
CID 99949923
2-amino-2-phenyl-N-(1-phenylpropan-2-yl)propanamide
CID 63011622

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate (CID 91146150) is ethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(SC)nc1C(=O)NC(C)Cc1ccccc1.
What is the InChIKey of ethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate?
The InChIKey is LFJLUKCBQSCHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-4-22-16(21)14-13(19-17(23-3)24-14)15(20)18-11(2)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,18,20).
What are the key properties of ethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate?
ethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-(1-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 91146150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).