1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine

C24H27N3O2S — CID 68652025

IUPAC1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine
SMILESCOc1cc(CN2c3ccccc3SC2C(N)CN)ccc1OCc1ccccc1
InChIInChI=1S/C24H27N3O2S/c1-28-22-13-18(11-12-21(22)29-16-17-7-3-2-4-8-17)15-27-20-9-5-6-10-23(20)30-24(27)19(26)14-25/h2-13,19,24H,14-16,25-26H2,1H3
InChIKeyGINYESMPPDSWCE-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.00
Rot. Bonds8

About 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine

1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine (PubChem CID 68652025) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine
PubChem CID68652025
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine
SMILESCOc1cc(CN2c3ccccc3SC2C(N)CN)ccc1OCc1ccccc1
InChIInChI=1S/C24H27N3O2S/c1-28-22-13-18(11-12-21(22)29-16-17-7-3-2-4-8-17)15-27-20-9-5-6-10-23(20)30-24(27)19(26)14-25/h2-13,19,24H,14-16,25-26H2,1H3
InChIKeyGINYESMPPDSWCE-UHFFFAOYSA-N
XLogP4.00
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine?
The IUPAC name of 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine (CID 68652025) is 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine.
What is the SMILES notation for 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine is COc1cc(CN2c3ccccc3SC2C(N)CN)ccc1OCc1ccccc1.
What is the InChIKey of 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine?
The InChIKey is GINYESMPPDSWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-28-22-13-18(11-12-21(22)29-16-17-7-3-2-4-8-17)15-27-20-9-5-6-10-23(20)30-24(27)19(26)14-25/h2-13,19,24H,14-16,25-26H2,1H3.
What are the key properties of 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine?
1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine has a molecular weight of 421.57 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 68652025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).