4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]benzene-1,2-diol

C18H14N2O2S — CID 22332875

IUPAC4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2csc(Cc3c[nH]c4ccccc34)n2)cc1O
InChIInChI=1S/C18H14N2O2S/c21-16-6-5-11(7-17(16)22)15-10-23-18(20-15)8-12-9-19-14-4-2-1-3-13(12)14/h1-7,9-10,19,21-22H,8H2
InChIKeyTXDXXYGZUAMHTF-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.29
Rot. Bonds3

About 4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]benzene-1,2-diol

4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]benzene-1,2-diol (PubChem CID 22332875) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]benzene-1,2-diol
PubChem CID22332875
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2csc(Cc3c[nH]c4ccccc34)n2)cc1O
InChIInChI=1S/C18H14N2O2S/c21-16-6-5-11(7-17(16)22)15-10-23-18(20-15)8-12-9-19-14-4-2-1-3-13(12)14/h1-7,9-10,19,21-22H,8H2
InChIKeyTXDXXYGZUAMHTF-UHFFFAOYSA-N
XLogP4.29
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1H-indol-3-yl)ethyl]-4-phenyl-1,3-thiazole
CID 174374982
2-benzyl-4-(1H-indol-3-yl)-1,3-thiazole
CID 963414
4-hydroxy-2-(1H-indol-3-ylmethyl)-1H-pyrimidin-6-one
CID 67282201
N-hydroxy-4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]butanamide
CID 151111117
2-(1H-indol-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 8533766
2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 110393799
4-[2-[(2-bromophenyl)methyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 79690281
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide
CID 16551690
3-(2-benzyl-1,3-thiazol-4-yl)phenol
CID 22054946
3-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenol
CID 83130460
4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 2177996
4-[2-(furan-2-yl)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 25468910

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]benzene-1,2-diol (CID 22332875) is 4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]benzene-1,2-diol is Oc1ccc(-c2csc(Cc3c[nH]c4ccccc34)n2)cc1O.
What is the InChIKey of 4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]benzene-1,2-diol?
The InChIKey is TXDXXYGZUAMHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c21-16-6-5-11(7-17(16)22)15-10-23-18(20-15)8-12-9-19-14-4-2-1-3-13(12)14/h1-7,9-10,19,21-22H,8H2.
What are the key properties of 4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]benzene-1,2-diol?
4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]benzene-1,2-diol has a molecular weight of 322.39 g/mol, XLogP of 4.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indol-3-ylmethyl)-1,3-thiazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 22332875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).