N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-propan-2-yloxybenzamide

C18H18N2O3S — CID 11233174

IUPACN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIInChI=1S/C18H18N2O3S/c1-11(2)23-14-6-3-12(4-7-14)18(22)19-13-5-8-16-15(9-13)20-17(10-21)24-16/h3-9,11,21H,10H2,1-2H3,(H,19,22)
InChIKeyMBEJWODRSYRXKF-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.83
Rot. Bonds5

About N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-propan-2-yloxybenzamide

N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-propan-2-yloxybenzamide (PubChem CID 11233174) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-propan-2-yloxybenzamide
PubChem CID11233174
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
InChIInChI=1S/C18H18N2O3S/c1-11(2)23-14-6-3-12(4-7-14)18(22)19-13-5-8-16-15(9-13)20-17(10-21)24-16/h3-9,11,21H,10H2,1-2H3,(H,19,22)
InChIKeyMBEJWODRSYRXKF-UHFFFAOYSA-N
XLogP3.83
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-Benzothiazol-2-ylmethoxy)benzamide
CID 7642112
3-Benzothiazol-2-yl-1-(4-ethoxy-phenyl)-propan-1-one
CID 1503445
N-(1,3-benzothiazol-2-yl)-N'-(4-propoxybenzoyl)thiourea
CID 1719089
N-(2-methoxyphenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 1085962
4-(Ethoxymethyl)-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11163678
4-(Tert-butoxymethyl)-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11234067
4-(tert-Butoxy)-N-(2-(hydroxymethyl)benzo[d]thiazol-5-yl)benzamide
CID 11314287
n-[2-(Hydroxymethyl)-1,3-benzothiazol-5-yl]-4-isopropoxy-2-methylbenzamide
CID 11581212
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1086033
N-(1,3-Benzothiazol-2-YL)-4-ethoxybenzamide
CID 673613
N-[4-(1,3-benzothiazol-2-yl)benzyl]-4-methoxybenzamide
CID 979778
4-isopropoxy-N-{[(6-methyl-1,3-benzothiazol-2-yl)amino]carbonothioyl}benzamide
CID 1339460

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-propan-2-yloxybenzamide (CID 11233174) is N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1.
What is the InChIKey of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-propan-2-yloxybenzamide?
The InChIKey is MBEJWODRSYRXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11(2)23-14-6-3-12(4-7-14)18(22)19-13-5-8-16-15(9-13)20-17(10-21)24-16/h3-9,11,21H,10H2,1-2H3,(H,19,22).
What are the key properties of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-propan-2-yloxybenzamide?
N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-propan-2-yloxybenzamide has a molecular weight of 342.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 11233174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).