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

C19H19N5O3S — CID 87944490

IUPAC3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]c(CO)nc32)s1
InChIInChI=1S/C19H19N5O3S/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)
InChIKeyMKZZUQJOEORSJI-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.29
Rot. Bonds6

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

3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide (PubChem CID 87944490) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide
PubChem CID87944490
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]c(CO)nc32)s1
InChIInChI=1S/C19H19N5O3S/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)
InChIKeyMKZZUQJOEORSJI-UHFFFAOYSA-N
XLogP3.29
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.29
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?
The IUPAC name of 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide (CID 87944490) is 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]c(CO)nc32)s1.
What is the InChIKey of 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The InChIKey is MKZZUQJOEORSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/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).
What are the key properties of 3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
3-[[7-(hydroxymethyl)-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]-4-propan-2-yloxybenzamide has a molecular weight of 397.46 g/mol, XLogP of 3.29, 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 is sourced from PubChem (CID 87944490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).