2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C17H19FN2O3S2 — CID 87420406

IUPAC2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cnc(NC(=O)CCCCCc2ccc(F)cc2)s1
InChIInChI=1S/C17H19FN2O3S2/c18-13-8-6-12(7-9-13)4-2-1-3-5-14(21)20-17-19-10-16(25-17)24-11-15(22)23/h6-10H,1-5,11H2,(H,22,23)(H,19,20,21)
InChIKeyMTBCBQGOVPSWHF-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.20
Rot. Bonds10

About 2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 87420406) has the molecular formula C17H19FN2O3S2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID87420406
Molecular FormulaC17H19FN2O3S2
Molecular Weight382.48 g/mol
Exact Mass382.08
IUPAC Name2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cnc(NC(=O)CCCCCc2ccc(F)cc2)s1
InChIInChI=1S/C17H19FN2O3S2/c18-13-8-6-12(7-9-13)4-2-1-3-5-14(21)20-17-19-10-16(25-17)24-11-15(22)23/h6-10H,1-5,11H2,(H,22,23)(H,19,20,21)
InChIKeyMTBCBQGOVPSWHF-UHFFFAOYSA-N
XLogP4.20
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 87420205
N-(5-benzylsulfanyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 88549047
2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 143719893
6-(4-fluorophenyl)hexanoic acid
CID 14739735
5-(4-fluorophenyl)-N-formylpentanamide
CID 145350810
2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 57481414
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 17034994
4-(4-chlorophenyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 47242346
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 110297766
6-oxo-6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]hexanoic acid
CID 167951864
4-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2175175
11-(4-fluorophenyl)undecanamide
CID 144640590

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 87420406) is 2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1cnc(NC(=O)CCCCCc2ccc(F)cc2)s1.
What is the InChIKey of 2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is MTBCBQGOVPSWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S2/c18-13-8-6-12(7-9-13)4-2-1-3-5-14(21)20-17-19-10-16(25-17)24-11-15(22)23/h6-10H,1-5,11H2,(H,22,23)(H,19,20,21).
What are the key properties of 2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 382.48 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 87420406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).