ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate

C21H20FN5O5S2 — CID 40624380

IUPACethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1
InChIInChI=1S/C21H20FN5O5S2/c1-2-32-14(28)10-25-20(30)17(13-4-3-9-33-13)27(12-7-5-11(22)6-8-12)21(31)18-15(23)16(19(24)29)26-34-18/h3-9,17H,2,10,23H2,1H3,(H2,24,29)(H,25,30)/t17-/m0/s1
InChIKeyKTLAZTDDKCGGRT-KRWDZBQOSA-N
MW505.55 g/mol
LogP2.09
Rot. Bonds9

About ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate

ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate (PubChem CID 40624380) has the molecular formula C21H20FN5O5S2 and a molecular weight of 505.55 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate
PubChem CID40624380
Molecular FormulaC21H20FN5O5S2
Molecular Weight505.55 g/mol
Exact Mass505.09
IUPAC Nameethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1
InChIInChI=1S/C21H20FN5O5S2/c1-2-32-14(28)10-25-20(30)17(13-4-3-9-33-13)27(12-7-5-11(22)6-8-12)21(31)18-15(23)16(19(24)29)26-34-18/h3-9,17H,2,10,23H2,1H3,(H2,24,29)(H,25,30)/t17-/m0/s1
InChIKeyKTLAZTDDKCGGRT-KRWDZBQOSA-N
XLogP2.09
TPSA157.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 40624270
ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,4-dimethylanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 40624378
4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586740
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate
CID 3185399
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 3173359
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 40624317
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methoxyanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 40624315
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,5-dimethylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177437
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3-methylanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177430
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methoxyanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177441
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate
CID 3185385
4-amino-5-N-(4-methylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3433360

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate (CID 40624380) is ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate is CCOC(=O)CNC(=O)[C@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate?
The InChIKey is KTLAZTDDKCGGRT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20FN5O5S2/c1-2-32-14(28)10-25-20(30)17(13-4-3-9-33-13)27(12-7-5-11(22)6-8-12)21(31)18-15(23)16(19(24)29)26-34-18/h3-9,17H,2,10,23H2,1H3,(H2,24,29)(H,25,30)/t17-/m0/s1.
What are the key properties of ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate?
ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate has a molecular weight of 505.55 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate is sourced from PubChem (CID 40624380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).