[(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone

C22H18N4O3S — CID 27461359

IUPAC[(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone
SMILESCc1c(C(=O)N2c3ccccc3C[C@H]2C)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12
InChIInChI=1S/C22H18N4O3S/c1-13-10-16-6-3-4-9-19(16)25(13)21(27)20-14(2)24-12-18(23-22(24)30-20)15-7-5-8-17(11-15)26(28)29/h3-9,11-13H,10H2,1-2H3/t13-/m1/s1
InChIKeyXSWQUESMFUQWIW-CYBMUJFWSA-N
MW418.48 g/mol
LogP4.87
Rot. Bonds3

About [(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone

[(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone (PubChem CID 27461359) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is [(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone
PubChem CID27461359
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name[(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone
SMILESCc1c(C(=O)N2c3ccccc3C[C@H]2C)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12
InChIInChI=1S/C22H18N4O3S/c1-13-10-16-6-3-4-9-19(16)25(13)21(27)20-14(2)24-12-18(23-22(24)30-20)15-7-5-8-17(11-15)26(28)29/h3-9,11-13H,10H2,1-2H3/t13-/m1/s1
InChIKeyXSWQUESMFUQWIW-CYBMUJFWSA-N
XLogP4.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.87
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

N-(3-acetamidophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 27461405
ethyl 1-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carbonyl]piperidine-3-carboxylate
CID 43953532
N-(3-chlorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 18565291
3-methyl-N-(4-methyl-1,3-thiazol-2-yl)-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 7080141
N-[4-(dimethylamino)phenyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 43953558
N-(4-ethoxyphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 41348992
N-(3-chloro-4-fluorophenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 18565292
(2,4-dimethyl-1,3-thiazol-5-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 42905966
N-[2-(2-methoxyphenyl)ethyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 41349039
6-methoxy-2-(3-nitrophenyl)imidazo[2,1-b][1,3]benzothiazole
CID 19209639
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 35414080
N-(4-butylphenyl)-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 41349014

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone?
The IUPAC name of [(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone (CID 27461359) is [(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone.
What is the SMILES notation for [(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone?
The canonical SMILES for [(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone is Cc1c(C(=O)N2c3ccccc3C[C@H]2C)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12.
What is the InChIKey of [(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone?
The InChIKey is XSWQUESMFUQWIW-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-13-10-16-6-3-4-9-19(16)25(13)21(27)20-14(2)24-12-18(23-22(24)30-20)15-7-5-8-17(11-15)26(28)29/h3-9,11-13H,10H2,1-2H3/t13-/m1/s1.
What are the key properties of [(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone?
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone has a molecular weight of 418.48 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methanone is sourced from PubChem (CID 27461359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).