7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde

C22H29N3O3S — CID 174549146

IUPAC7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde
SMILESCN(C)c1ccc(CC(C)(C)NCC(O)c2cc(O)cc3c2SC(C=O)N3)cc1
InChIInChI=1S/C22H29N3O3S/c1-22(2,11-14-5-7-15(8-6-14)25(3)4)23-12-19(28)17-9-16(27)10-18-21(17)29-20(13-26)24-18/h5-10,13,19-20,23-24,27-28H,11-12H2,1-4H3
InChIKeyKJBFCYWICPWKRW-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.15
Rot. Bonds8

About 7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde

7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde (PubChem CID 174549146) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde.

Molecular Properties

Compound Name7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde
PubChem CID174549146
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde
SMILESCN(C)c1ccc(CC(C)(C)NCC(O)c2cc(O)cc3c2SC(C=O)N3)cc1
InChIInChI=1S/C22H29N3O3S/c1-22(2,11-14-5-7-15(8-6-14)25(3)4)23-12-19(28)17-9-16(27)10-18-21(17)29-20(13-26)24-18/h5-10,13,19-20,23-24,27-28H,11-12H2,1-4H3
InChIKeyKJBFCYWICPWKRW-UHFFFAOYSA-N
XLogP3.15
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde?
The IUPAC name of 7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde (CID 174549146) is 7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde.
What is the SMILES notation for 7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde?
The canonical SMILES for 7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde is CN(C)c1ccc(CC(C)(C)NCC(O)c2cc(O)cc3c2SC(C=O)N3)cc1.
What is the InChIKey of 7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde?
The InChIKey is KJBFCYWICPWKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-22(2,11-14-5-7-15(8-6-14)25(3)4)23-12-19(28)17-9-16(27)10-18-21(17)29-20(13-26)24-18/h5-10,13,19-20,23-24,27-28H,11-12H2,1-4H3.
What are the key properties of 7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde?
7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde has a molecular weight of 415.56 g/mol, XLogP of 3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[1-[4-(dimethylamino)phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-2,3-dihydro-1,3-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 174549146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).