4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylphenol

C14H14N4OS2 — CID 972952

IUPAC4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1nc(-c2sc(N)nc2C)cs1
InChIInChI=1S/C14H14N4OS2/c1-7-5-9(19)3-4-10(7)17-14-18-11(6-20-14)12-8(2)16-13(15)21-12/h3-6,19H,1-2H3,(H2,15,16)(H,17,18)
InChIKeyIGBSDTCRJZLBPU-UHFFFAOYSA-N
MW318.43 g/mol
LogP3.91
Rot. Bonds3

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

4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylphenol (PubChem CID 972952) has the molecular formula C14H14N4OS2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylphenol.

Molecular Properties

Compound Name4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylphenol
PubChem CID972952
Molecular FormulaC14H14N4OS2
Molecular Weight318.43 g/mol
Exact Mass318.06
IUPAC Name4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1nc(-c2sc(N)nc2C)cs1
InChIInChI=1S/C14H14N4OS2/c1-7-5-9(19)3-4-10(7)17-14-18-11(6-20-14)12-8(2)16-13(15)21-12/h3-6,19H,1-2H3,(H2,15,16)(H,17,18)
InChIKeyIGBSDTCRJZLBPU-UHFFFAOYSA-N
XLogP3.91
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_A(4)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylphenol?
The IUPAC name of 4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylphenol (CID 972952) is 4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylphenol.
What is the SMILES notation for 4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylphenol?
The canonical SMILES for 4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylphenol is Cc1cc(O)ccc1Nc1nc(-c2sc(N)nc2C)cs1.
What is the InChIKey of 4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylphenol?
The InChIKey is IGBSDTCRJZLBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS2/c1-7-5-9(19)3-4-10(7)17-14-18-11(6-20-14)12-8(2)16-13(15)21-12/h3-6,19H,1-2H3,(H2,15,16)(H,17,18).
What are the key properties of 4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylphenol?
4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylphenol has a molecular weight of 318.43 g/mol, XLogP of 3.91, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylphenol is sourced from PubChem (CID 972952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).