N'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine

C24H24ClN3O2S — CID 44622649

IUPACN'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
SMILESCOc1cc(CN(CCN)c2nc3cc(Cl)ccc3s2)ccc1OCc1ccccc1
InChIInChI=1S/C24H24ClN3O2S/c1-29-22-13-18(7-9-21(22)30-16-17-5-3-2-4-6-17)15-28(12-11-26)24-27-20-14-19(25)8-10-23(20)31-24/h2-10,13-14H,11-12,15-16,26H2,1H3
InChIKeyTYKSAVCBSXKYLX-UHFFFAOYSA-N
MW454.00 g/mol
LogP5.50
Rot. Bonds9

About N'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine

N'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine (PubChem CID 44622649) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is N'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
PubChem CID44622649
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC NameN'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
SMILESCOc1cc(CN(CCN)c2nc3cc(Cl)ccc3s2)ccc1OCc1ccccc1
InChIInChI=1S/C24H24ClN3O2S/c1-29-22-13-18(7-9-21(22)30-16-17-5-3-2-4-6-17)15-28(12-11-26)24-27-20-14-19(25)8-10-23(20)31-24/h2-10,13-14H,11-12,15-16,26H2,1H3
InChIKeyTYKSAVCBSXKYLX-UHFFFAOYSA-N
XLogP5.50
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.00
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine (CID 44622649) is N'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine is COc1cc(CN(CCN)c2nc3cc(Cl)ccc3s2)ccc1OCc1ccccc1.
What is the InChIKey of N'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine?
The InChIKey is TYKSAVCBSXKYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-29-22-13-18(7-9-21(22)30-16-17-5-3-2-4-6-17)15-28(12-11-26)24-27-20-14-19(25)8-10-23(20)31-24/h2-10,13-14H,11-12,15-16,26H2,1H3.
What are the key properties of N'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine?
N'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine has a molecular weight of 454.00 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-1,3-benzothiazol-2-yl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 44622649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).