2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone

C19H14FN3O3S2 — CID 112810680

IUPAC2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cs1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H14FN3O3S2/c20-14-4-1-12(2-5-14)16-10-27-19(21-16)28-11-18(24)22-8-7-13-3-6-15(23(25)26)9-17(13)22/h1-6,9-10H,7-8,11H2
InChIKeyUOWASNUYPYTQJQ-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.54
Rot. Bonds5

About 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone

2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone (PubChem CID 112810680) has the molecular formula C19H14FN3O3S2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
PubChem CID112810680
Molecular FormulaC19H14FN3O3S2
Molecular Weight415.47 g/mol
Exact Mass415.05
IUPAC Name2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cs1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H14FN3O3S2/c20-14-4-1-12(2-5-14)16-10-27-19(21-16)28-11-18(24)22-8-7-13-3-6-15(23(25)26)9-17(13)22/h1-6,9-10H,7-8,11H2
InChIKeyUOWASNUYPYTQJQ-UHFFFAOYSA-N
XLogP4.54
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37160116
2-(2,4-difluorophenoxy)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 31754660
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 37160835
2-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 17439636
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 55483309
N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 7804955
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37159464
[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 55483874
1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 7672559
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37159430

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone (CID 112810680) is 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone is O=C(CSc1nc(-c2ccc(F)cc2)cs1)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is UOWASNUYPYTQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3S2/c20-14-4-1-12(2-5-14)16-10-27-19(21-16)28-11-18(24)22-8-7-13-3-6-15(23(25)26)9-17(13)22/h1-6,9-10H,7-8,11H2.
What are the key properties of 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone?
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 415.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 112810680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).