(4S)-2-(6-aminoanthracen-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C18H14N2O2S — CID 102452211

IUPAC(4S)-2-(6-aminoanthracen-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESNc1ccc2cc3cc(C4=N[C@@H](C(=O)O)CS4)ccc3cc2c1
InChIInChI=1S/C18H14N2O2S/c19-15-4-3-11-5-13-7-12(2-1-10(13)6-14(11)8-15)17-20-16(9-23-17)18(21)22/h1-8,16H,9,19H2,(H,21,22)/t16-/m1/s1
InChIKeyHDNNMHQCXYEIRE-MRXNPFEDSA-N
MW322.39 g/mol
LogP3.52
Rot. Bonds2

About (4S)-2-(6-aminoanthracen-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-(6-aminoanthracen-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 102452211) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (4S)-2-(6-aminoanthracen-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(6-aminoanthracen-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID102452211
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name(4S)-2-(6-aminoanthracen-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESNc1ccc2cc3cc(C4=N[C@@H](C(=O)O)CS4)ccc3cc2c1
InChIInChI=1S/C18H14N2O2S/c19-15-4-3-11-5-13-7-12(2-1-10(13)6-14(11)8-15)17-20-16(9-23-17)18(21)22/h1-8,16H,9,19H2,(H,21,22)/t16-/m1/s1
InChIKeyHDNNMHQCXYEIRE-MRXNPFEDSA-N
XLogP3.52
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(6-aminoanthracen-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(6-aminoanthracen-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 102452211) is (4S)-2-(6-aminoanthracen-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(6-aminoanthracen-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(6-aminoanthracen-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is Nc1ccc2cc3cc(C4=N[C@@H](C(=O)O)CS4)ccc3cc2c1.
What is the InChIKey of (4S)-2-(6-aminoanthracen-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is HDNNMHQCXYEIRE-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14N2O2S/c19-15-4-3-11-5-13-7-12(2-1-10(13)6-14(11)8-15)17-20-16(9-23-17)18(21)22/h1-8,16H,9,19H2,(H,21,22)/t16-/m1/s1.
What are the key properties of (4S)-2-(6-aminoanthracen-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-(6-aminoanthracen-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 322.39 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(6-aminoanthracen-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 102452211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).