2,5-bis[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]benzene-1,4-diol

C30H44N6O2S2 — CID 146442444

IUPAC2,5-bis[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]benzene-1,4-diol
SMILESCCCN(CCc1cc(O)c(CCN(CCC)C2CCc3nc(N)sc3C2)cc1O)C1CCc2nc(N)sc2C1
InChIInChI=1S/C30H44N6O2S2/c1-3-11-35(21-5-7-23-27(17-21)39-29(31)33-23)13-9-19-15-26(38)20(16-25(19)37)10-14-36(12-4-2)22-6-8-24-28(18-22)40-30(32)34-24/h15-16,21-22,37-38H,3-14,17-18H2,1-2H3,(H2,31,33)(H2,32,34)
InChIKeyWLQPRUMGPAOCRW-UHFFFAOYSA-N
MW584.86 g/mol
LogP4.80
Rot. Bonds12

About 2,5-bis[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]benzene-1,4-diol

2,5-bis[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]benzene-1,4-diol (PubChem CID 146442444) has the molecular formula C30H44N6O2S2 and a molecular weight of 584.86 g/mol. Its IUPAC name is 2,5-bis[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2,5-bis[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]benzene-1,4-diol
PubChem CID146442444
Molecular FormulaC30H44N6O2S2
Molecular Weight584.86 g/mol
Exact Mass584.30
IUPAC Name2,5-bis[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]benzene-1,4-diol
SMILESCCCN(CCc1cc(O)c(CCN(CCC)C2CCc3nc(N)sc3C2)cc1O)C1CCc2nc(N)sc2C1
InChIInChI=1S/C30H44N6O2S2/c1-3-11-35(21-5-7-23-27(17-21)39-29(31)33-23)13-9-19-15-26(38)20(16-25(19)37)10-14-36(12-4-2)22-6-8-24-28(18-22)40-30(32)34-24/h15-16,21-22,37-38H,3-14,17-18H2,1-2H3,(H2,31,33)(H2,32,34)
InChIKeyWLQPRUMGPAOCRW-UHFFFAOYSA-N
XLogP4.80
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.86
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]benzene-1,4-diol?
The IUPAC name of 2,5-bis[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]benzene-1,4-diol (CID 146442444) is 2,5-bis[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]benzene-1,4-diol.
What is the SMILES notation for 2,5-bis[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]benzene-1,4-diol?
The canonical SMILES for 2,5-bis[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]benzene-1,4-diol is CCCN(CCc1cc(O)c(CCN(CCC)C2CCc3nc(N)sc3C2)cc1O)C1CCc2nc(N)sc2C1.
What is the InChIKey of 2,5-bis[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]benzene-1,4-diol?
The InChIKey is WLQPRUMGPAOCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O2S2/c1-3-11-35(21-5-7-23-27(17-21)39-29(31)33-23)13-9-19-15-26(38)20(16-25(19)37)10-14-36(12-4-2)22-6-8-24-28(18-22)40-30(32)34-24/h15-16,21-22,37-38H,3-14,17-18H2,1-2H3,(H2,31,33)(H2,32,34).
What are the key properties of 2,5-bis[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]benzene-1,4-diol?
2,5-bis[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]benzene-1,4-diol has a molecular weight of 584.86 g/mol, XLogP of 4.80, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]benzene-1,4-diol is sourced from PubChem (CID 146442444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).