6-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

C19H18N6O2S2 — CID 2194224

IUPAC6-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)nc(CSc3nc4cc(OC)ccc4s3)n2)cc1
InChIInChI=1S/C19H18N6O2S2/c1-26-12-5-3-11(4-6-12)21-18-24-16(23-17(20)25-18)10-28-19-22-14-9-13(27-2)7-8-15(14)29-19/h3-9H,10H2,1-2H3,(H3,20,21,23,24,25)
InChIKeyZKYPKFLCRYQRKK-UHFFFAOYSA-N
MW426.53 g/mol
LogP4.12
Rot. Bonds7

About 6-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

6-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 2194224) has the molecular formula C19H18N6O2S2 and a molecular weight of 426.53 g/mol. Its IUPAC name is 6-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID2194224
Molecular FormulaC19H18N6O2S2
Molecular Weight426.53 g/mol
Exact Mass426.09
IUPAC Name6-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)nc(CSc3nc4cc(OC)ccc4s3)n2)cc1
InChIInChI=1S/C19H18N6O2S2/c1-26-12-5-3-11(4-6-12)21-18-24-16(23-17(20)25-18)10-28-19-22-14-9-13(27-2)7-8-15(14)29-19/h3-9H,10H2,1-2H3,(H3,20,21,23,24,25)
InChIKeyZKYPKFLCRYQRKK-UHFFFAOYSA-N
XLogP4.12
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 2194224) is 6-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(N)nc(CSc3nc4cc(OC)ccc4s3)n2)cc1.
What is the InChIKey of 6-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ZKYPKFLCRYQRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S2/c1-26-12-5-3-11(4-6-12)21-18-24-16(23-17(20)25-18)10-28-19-22-14-9-13(27-2)7-8-15(14)29-19/h3-9H,10H2,1-2H3,(H3,20,21,23,24,25).
What are the key properties of 6-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 426.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2194224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).