1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone

C17H13N3O3S2 — CID 37160835

IUPAC1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccsc2)n1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H13N3O3S2/c21-16(7-13-10-25-17(18-13)12-4-6-24-9-12)19-5-3-11-1-2-14(20(22)23)8-15(11)19/h1-2,4,6,8-10H,3,5,7H2
InChIKeyNVXOREGJWQLUQF-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.91
Rot. Bonds4

About 1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone

1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 37160835) has the molecular formula C17H13N3O3S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
PubChem CID37160835
Molecular FormulaC17H13N3O3S2
Molecular Weight371.44 g/mol
Exact Mass371.04
IUPAC Name1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccsc2)n1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H13N3O3S2/c21-16(7-13-10-25-17(18-13)12-4-6-24-9-12)19-5-3-11-1-2-14(20(22)23)8-15(11)19/h1-2,4,6,8-10H,3,5,7H2
InChIKeyNVXOREGJWQLUQF-UHFFFAOYSA-N
XLogP3.91
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.91
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-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 55483309
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37159430
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 55607817
[2-(4-methylphenyl)-1,3-thiazol-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 55483874
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 26782988
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37161899
2-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 17439636
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-chloro-5-nitrobenzoate
CID 8647607
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 112810680
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
1-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]pyrrolidin-2-one
CID 37161321

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone (CID 37160835) is 1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2ccsc2)n1)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is NVXOREGJWQLUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S2/c21-16(7-13-10-25-17(18-13)12-4-6-24-9-12)19-5-3-11-1-2-14(20(22)23)8-15(11)19/h1-2,4,6,8-10H,3,5,7H2.
What are the key properties of 1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 371.44 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-2,3-dihydroindol-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 37160835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).