4-[2-[4-(4-hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid

C18H23N3O4S2 — CID 167531735

IUPAC4-[2-[4-(4-hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid
SMILESCCCCCC(=O)c1csc(-c2csc(CCNC(=O)CCC(=O)O)n2)n1
InChIInChI=1S/C18H23N3O4S2/c1-2-3-4-5-14(22)12-10-27-18(21-12)13-11-26-16(20-13)8-9-19-15(23)6-7-17(24)25/h10-11H,2-9H2,1H3,(H,19,23)(H,24,25)
InChIKeyBGYTYWLZPPJOQQ-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.55
Rot. Bonds12

About 4-[2-[4-(4-hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid

4-[2-[4-(4-hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid (PubChem CID 167531735) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[2-[4-(4-hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[4-(4-hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid
PubChem CID167531735
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name4-[2-[4-(4-hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid
SMILESCCCCCC(=O)c1csc(-c2csc(CCNC(=O)CCC(=O)O)n2)n1
InChIInChI=1S/C18H23N3O4S2/c1-2-3-4-5-14(22)12-10-27-18(21-12)13-11-26-16(20-13)8-9-19-15(23)6-7-17(24)25/h10-11H,2-9H2,1H3,(H,19,23)(H,24,25)
InChIKeyBGYTYWLZPPJOQQ-UHFFFAOYSA-N
XLogP3.55
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[4-[4-(8-hydroxy-7-oxooctanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 147558749
tert-butyl N-[[4-[4-(10-hydroxy-9-oxodecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 148060605
tert-butyl N-[[4-[4-[8-(hydroxyamino)-8-oxooctanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159195964
4-[2-[4-[4-[3-[(2-Methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid
CID 164520061
tert-butyl N-[[4-[4-(8-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159538294
tert-butyl N-[[4-[4-(7-oxononanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159538295
tert-butyl N-[[4-[4-(9-oxoundecanoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]carbamate
CID 159538296
(2S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-4-oxo-N-(2-oxopropyl)-2-propan-2-ylbutanamide
CID 160064389
(2S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-4-oxo-N-(3-oxobutyl)-2-propan-2-ylbutanamide
CID 160064392
(2S)-4-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-4-oxo-N-(4-oxopentyl)-2-propan-2-ylbutanamide
CID 160064394
1-[2-[2-(2-Aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hexan-1-one
CID 167531734
tert-butyl N-[10-oxo-10-[2-[2-[2-(pent-4-ynoylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]decyl]carbamate
CID 167591933

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[4-(4-hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid (CID 167531735) is 4-[2-[4-(4-hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[4-(4-hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[4-(4-hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid is CCCCCC(=O)c1csc(-c2csc(CCNC(=O)CCC(=O)O)n2)n1.
What is the InChIKey of 4-[2-[4-(4-hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid?
The InChIKey is BGYTYWLZPPJOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-2-3-4-5-14(22)12-10-27-18(21-12)13-11-26-16(20-13)8-9-19-15(23)6-7-17(24)25/h10-11H,2-9H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 4-[2-[4-(4-hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid?
4-[2-[4-(4-hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid has a molecular weight of 409.53 g/mol, XLogP of 3.55, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-hexanoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 167531735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).