4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid

C20H16N2O3S2 — CID 21058801

IUPAC4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid
SMILESCc1sc(Nc2ccc(S(=O)(=O)O)cc2)nc1-c1ccc2ccccc2c1
InChIInChI=1S/C20H16N2O3S2/c1-13-19(16-7-6-14-4-2-3-5-15(14)12-16)22-20(26-13)21-17-8-10-18(11-9-17)27(23,24)25/h2-12H,1H3,(H,21,22)(H,23,24,25)
InChIKeyXFCTXKSEUAPNSH-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.26
Rot. Bonds4

About 4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid

4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid (PubChem CID 21058801) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid
PubChem CID21058801
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Name4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid
SMILESCc1sc(Nc2ccc(S(=O)(=O)O)cc2)nc1-c1ccc2ccccc2c1
InChIInChI=1S/C20H16N2O3S2/c1-13-19(16-7-6-14-4-2-3-5-15(14)12-16)22-20(26-13)21-17-8-10-18(11-9-17)27(23,24)25/h2-12H,1H3,(H,21,22)(H,23,24,25)
InChIKeyXFCTXKSEUAPNSH-UHFFFAOYSA-N
XLogP5.26
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid?
The IUPAC name of 4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid (CID 21058801) is 4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid?
The canonical SMILES for 4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid is Cc1sc(Nc2ccc(S(=O)(=O)O)cc2)nc1-c1ccc2ccccc2c1.
What is the InChIKey of 4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid?
The InChIKey is XFCTXKSEUAPNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c1-13-19(16-7-6-14-4-2-3-5-15(14)12-16)22-20(26-13)21-17-8-10-18(11-9-17)27(23,24)25/h2-12H,1H3,(H,21,22)(H,23,24,25).
What are the key properties of 4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid?
4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid has a molecular weight of 396.49 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 21058801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).