[2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone

C25H18N4O4S — CID 46262324

IUPAC[2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccccc1-c1csc(-c2c(N)c(C(=O)c3cccc([N+](=O)[O-])c3)n3ccccc23)n1
InChIInChI=1S/C25H18N4O4S/c1-33-20-11-3-2-9-17(20)18-14-34-25(27-18)21-19-10-4-5-12-28(19)23(22(21)26)24(30)15-7-6-8-16(13-15)29(31)32/h2-14H,26H2,1H3
InChIKeyXZDWXCBAHAJWAN-UHFFFAOYSA-N
MW470.51 g/mol
LogP5.46
Rot. Bonds6

About [2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone

[2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone (PubChem CID 46262324) has the molecular formula C25H18N4O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is [2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone
PubChem CID46262324
Molecular FormulaC25H18N4O4S
Molecular Weight470.51 g/mol
Exact Mass470.10
IUPAC Name[2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccccc1-c1csc(-c2c(N)c(C(=O)c3cccc([N+](=O)[O-])c3)n3ccccc23)n1
InChIInChI=1S/C25H18N4O4S/c1-33-20-11-3-2-9-17(20)18-14-34-25(27-18)21-19-10-4-5-12-28(19)23(22(21)26)24(30)15-7-6-8-16(13-15)29(31)32/h2-14H,26H2,1H3
InChIKeyXZDWXCBAHAJWAN-UHFFFAOYSA-N
XLogP5.46
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-amino-1-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(4-ethoxyphenyl)methanone
CID 23605028
[2-amino-1-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-phenylmethanone
CID 16958334
[2-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(2-methoxyphenyl)methanone
CID 23605004
2-amino-N-(2-ethylphenyl)-3-(3-nitrobenzoyl)indolizine-1-carboxamide
CID 16955655
N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18900008
4-(2,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazole
CID 60528720
2-amino-3-(3,4-dimethoxybenzoyl)-N-(2-methoxyphenyl)indolizine-1-carboxamide
CID 20994572
2-amino-N-(3,5-dichlorophenyl)-3-(3,4-dimethoxybenzoyl)indolizine-1-carboxamide
CID 20994575
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)-5-nitrobenzoate
CID 39951684
5-[[2-methyl-3-(3-nitrobenzoyl)indolizin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2331531
N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18900080
dimethyl 3-(4-methoxyphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 4532121

Frequently Asked Questions

What is the IUPAC name of [2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone (CID 46262324) is [2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone is COc1ccccc1-c1csc(-c2c(N)c(C(=O)c3cccc([N+](=O)[O-])c3)n3ccccc23)n1.
What is the InChIKey of [2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone?
The InChIKey is XZDWXCBAHAJWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4S/c1-33-20-11-3-2-9-17(20)18-14-34-25(27-18)21-19-10-4-5-12-28(19)23(22(21)26)24(30)15-7-6-8-16(13-15)29(31)32/h2-14H,26H2,1H3.
What are the key properties of [2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone?
[2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone has a molecular weight of 470.51 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]indolizin-3-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 46262324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).