ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate

C25H27N3O4S2 — CID 18912468

IUPACethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCCC(=O)Nc1cccc(SC(C(=O)Nc2nc(CC(=O)OCC)cs2)c2ccccc2)c1
InChIInChI=1S/C25H27N3O4S2/c1-3-9-21(29)26-18-12-8-13-20(14-18)34-23(17-10-6-5-7-11-17)24(31)28-25-27-19(16-33-25)15-22(30)32-4-2/h5-8,10-14,16,23H,3-4,9,15H2,1-2H3,(H,26,29)(H,27,28,31)
InChIKeyMYPQNOVSEGWWQZ-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.46
Rot. Bonds11

About ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 18912468) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID18912468
Molecular FormulaC25H27N3O4S2
Molecular Weight497.64 g/mol
Exact Mass497.14
IUPAC Nameethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCCC(=O)Nc1cccc(SC(C(=O)Nc2nc(CC(=O)OCC)cs2)c2ccccc2)c1
InChIInChI=1S/C25H27N3O4S2/c1-3-9-21(29)26-18-12-8-13-20(14-18)34-23(17-10-6-5-7-11-17)24(31)28-25-27-19(16-33-25)15-22(30)32-4-2/h5-8,10-14,16,23H,3-4,9,15H2,1-2H3,(H,26,29)(H,27,28,31)
InChIKeyMYPQNOVSEGWWQZ-UHFFFAOYSA-N
XLogP5.46
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19299228
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-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19298580
N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18899185
ethyl 2-[2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 19298634
ethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 18912306
N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide
CID 18912469
ethyl 2-[2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 21170198
N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901747
ethyl 2-[2-(2-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 23801603
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18912478
N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18899554

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 18912468) is ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCCC(=O)Nc1cccc(SC(C(=O)Nc2nc(CC(=O)OCC)cs2)c2ccccc2)c1.
What is the InChIKey of ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is MYPQNOVSEGWWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-3-9-21(29)26-18-12-8-13-20(14-18)34-23(17-10-6-5-7-11-17)24(31)28-25-27-19(16-33-25)15-22(30)32-4-2/h5-8,10-14,16,23H,3-4,9,15H2,1-2H3,(H,26,29)(H,27,28,31).
What are the key properties of ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 497.64 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 18912468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).