[4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone

C18H14N6O3S — CID 18521856

IUPAC[4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)c1sc(Nc2ccc3nc[nH]c3c2)nc1N
InChIInChI=1S/C18H14N6O3S/c1-9-3-2-4-13(24(26)27)14(9)15(25)16-17(19)23-18(28-16)22-10-5-6-11-12(7-10)21-8-20-11/h2-8H,19H2,1H3,(H,20,21)(H,22,23)
InChIKeyIVAZSMMBIWJLLX-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.79
Rot. Bonds5

About [4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone

[4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone (PubChem CID 18521856) has the molecular formula C18H14N6O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is [4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone
PubChem CID18521856
Molecular FormulaC18H14N6O3S
Molecular Weight394.42 g/mol
Exact Mass394.08
IUPAC Name[4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)c1sc(Nc2ccc3nc[nH]c3c2)nc1N
InChIInChI=1S/C18H14N6O3S/c1-9-3-2-4-13(24(26)27)14(9)15(25)16-17(19)23-18(28-16)22-10-5-6-11-12(7-10)21-8-20-11/h2-8H,19H2,1H3,(H,20,21)(H,22,23)
InChIKeyIVAZSMMBIWJLLX-UHFFFAOYSA-N
XLogP3.79
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.79
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone?
The IUPAC name of [4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone (CID 18521856) is [4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone.
What is the SMILES notation for [4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone?
The canonical SMILES for [4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone is Cc1cccc([N+](=O)[O-])c1C(=O)c1sc(Nc2ccc3nc[nH]c3c2)nc1N.
What is the InChIKey of [4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone?
The InChIKey is IVAZSMMBIWJLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3S/c1-9-3-2-4-13(24(26)27)14(9)15(25)16-17(19)23-18(28-16)22-10-5-6-11-12(7-10)21-8-20-11/h2-8H,19H2,1H3,(H,20,21)(H,22,23).
What are the key properties of [4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone?
[4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone has a molecular weight of 394.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(3H-benzimidazol-5-ylamino)-1,3-thiazol-5-yl]-(2-methyl-6-nitrophenyl)methanone is sourced from PubChem (CID 18521856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).