3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride

C19H20ClN5O3S — CID 87944489

IUPAC3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]c(CO)nc32)s1.Cl
InChIInChI=1S/C19H19N5O3S.ClH/c1-9(2)27-13-5-3-10(18(20)26)7-12(13)22-19-24-17-14(28-19)6-4-11-16(17)23-15(8-25)21-11;/h3-7,9,25H,8H2,1-2H3,(H2,20,26)(H,21,23)(H,22,24);1H
InChIKeySEEMKOIZYVUPQY-UHFFFAOYSA-N
MW433.92 g/mol
LogP3.72
Rot. Bonds6

About 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride

3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride (PubChem CID 87944489) has the molecular formula C19H20ClN5O3S and a molecular weight of 433.92 g/mol. Its IUPAC name is 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride.

Molecular Properties

Compound Name3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride
PubChem CID87944489
Molecular FormulaC19H20ClN5O3S
Molecular Weight433.92 g/mol
Exact Mass433.10
IUPAC Name3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]c(CO)nc32)s1.Cl
InChIInChI=1S/C19H19N5O3S.ClH/c1-9(2)27-13-5-3-10(18(20)26)7-12(13)22-19-24-17-14(28-19)6-4-11-16(17)23-15(8-25)21-11;/h3-7,9,25H,8H2,1-2H3,(H2,20,26)(H,21,23)(H,22,24);1H
InChIKeySEEMKOIZYVUPQY-UHFFFAOYSA-N
XLogP3.72
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride?
The IUPAC name of 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride (CID 87944489) is 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride.
What is the SMILES notation for 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride?
The canonical SMILES for 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride is CC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]c(CO)nc32)s1.Cl.
What is the InChIKey of 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride?
The InChIKey is SEEMKOIZYVUPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S.ClH/c1-9(2)27-13-5-3-10(18(20)26)7-12(13)22-19-24-17-14(28-19)6-4-11-16(17)23-15(8-25)21-11;/h3-7,9,25H,8H2,1-2H3,(H2,20,26)(H,21,23)(H,22,24);1H.
What are the key properties of 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride?
3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride has a molecular weight of 433.92 g/mol, XLogP of 3.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide;hydrochloride is sourced from PubChem (CID 87944489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).