4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine

C16H16N4O2S — CID 23008588

IUPAC4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(N)n2)c(C)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O2S/c1-10-7-14(15-9-23-16(17)18-15)11(2)19(10)8-12-3-5-13(6-4-12)20(21)22/h3-7,9H,8H2,1-2H3,(H2,17,18)
InChIKeyAUBARAAHQKBXSZ-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.77
Rot. Bonds4

About 4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine

4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine (PubChem CID 23008588) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
PubChem CID23008588
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(N)n2)c(C)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O2S/c1-10-7-14(15-9-23-16(17)18-15)11(2)19(10)8-12-3-5-13(6-4-12)20(21)22/h3-7,9H,8H2,1-2H3,(H2,17,18)
InChIKeyAUBARAAHQKBXSZ-UHFFFAOYSA-N
XLogP3.77
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.77
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-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine (CID 23008588) is 4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine is Cc1cc(-c2csc(N)n2)c(C)n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is AUBARAAHQKBXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-10-7-14(15-9-23-16(17)18-15)11(2)19(10)8-12-3-5-13(6-4-12)20(21)22/h3-7,9H,8H2,1-2H3,(H2,17,18).
What are the key properties of 4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine?
4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 328.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 23008588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).