ethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate

C21H20N2O3S2 — CID 8590634

IUPACethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCc2ccc(C(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C21H20N2O3S2/c1-2-26-19(24)12-18-14-28-21(23-18)27-13-15-8-10-16(11-9-15)20(25)22-17-6-4-3-5-7-17/h3-11,14H,2,12-13H2,1H3,(H,22,25)
InChIKeyFOHJBKRGZVBCAX-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.79
Rot. Bonds8

About ethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate (PubChem CID 8590634) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is ethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate
PubChem CID8590634
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Nameethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCc2ccc(C(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C21H20N2O3S2/c1-2-26-19(24)12-18-14-28-21(23-18)27-13-15-8-10-16(11-9-15)20(25)22-17-6-4-3-5-7-17/h3-11,14H,2,12-13H2,1H3,(H,22,25)
InChIKeyFOHJBKRGZVBCAX-UHFFFAOYSA-N
XLogP4.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
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ethyl 2-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
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ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
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4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide
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ethyl 2-[2-[[4-(2-ethylbutanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 17309220
N-[4-(diethylcarbamoyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 26899424
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-phenylbenzamide
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N-(2-ethoxyphenyl)-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900321
ethyl 2-[2-(benzamidomethyl)-1,3-thiazol-4-yl]acetate
CID 7140220
ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18913116
ethyl 2-[2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate (CID 8590634) is ethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCc2ccc(C(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is FOHJBKRGZVBCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-2-26-19(24)12-18-14-28-21(23-18)27-13-15-8-10-16(11-9-15)20(25)22-17-6-4-3-5-7-17/h3-11,14H,2,12-13H2,1H3,(H,22,25).
What are the key properties of ethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 412.54 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-(phenylcarbamoyl)phenyl]methylsulfanyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8590634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).