4-methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid

C16H15N3O4S — CID 68754972

IUPAC4-methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c([N+](=O)[O-])cn3C(C)C)sc1C(=O)O
InChIInChI=1S/C16H15N3O4S/c1-8(2)18-7-13(19(22)23)11-6-10(4-5-12(11)18)15-17-9(3)14(24-15)16(20)21/h4-8H,1-3H3,(H,20,21)
InChIKeyLKPUSBFFGSHUDP-UHFFFAOYSA-N
MW345.38 g/mol
LogP4.26
Rot. Bonds4

About 4-methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid

4-methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 68754972) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 4-methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID68754972
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name4-methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c([N+](=O)[O-])cn3C(C)C)sc1C(=O)O
InChIInChI=1S/C16H15N3O4S/c1-8(2)18-7-13(19(22)23)11-6-10(4-5-12(11)18)15-17-9(3)14(24-15)16(20)21/h4-8H,1-3H3,(H,20,21)
InChIKeyLKPUSBFFGSHUDP-UHFFFAOYSA-N
XLogP4.26
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid (CID 68754972) is 4-methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c([N+](=O)[O-])cn3C(C)C)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is LKPUSBFFGSHUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-8(2)18-7-13(19(22)23)11-6-10(4-5-12(11)18)15-17-9(3)14(24-15)16(20)21/h4-8H,1-3H3,(H,20,21).
What are the key properties of 4-methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid?
4-methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 345.38 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-nitro-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 68754972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).