N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine

C17H18N2O3S — CID 6489811

IUPACN-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine
SMILESCOc1cc(CNc2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C17H18N2O3S/c1-20-13-8-11(9-14(21-2)16(13)22-3)10-18-17-19-12-6-4-5-7-15(12)23-17/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyNSQJUSRSTPQHTP-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.93
Rot. Bonds6

About N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine

N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 6489811) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine
PubChem CID6489811
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine
SMILESCOc1cc(CNc2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C17H18N2O3S/c1-20-13-8-11(9-14(21-2)16(13)22-3)10-18-17-19-12-6-4-5-7-15(12)23-17/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyNSQJUSRSTPQHTP-UHFFFAOYSA-N
XLogP3.93
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

N-(3-(3-(1-Piperidinylmethyl)phenoxy)propyl)-2-benzothiazolamine
CID 91769
2-(1-(4-Piperonyl)piperazinyl)benzothiazole
CID 127902
Benzothiazol-2-yl-(3,4-dimethoxy-benzyl)-amine
CID 956331
N-benzyl-5-methoxy-1,3-benzothiazol-2-amine
CID 7208982
N-benzyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 5018499
5-(1-Benzothiophen-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine
CID 53387733
5-(4-Methylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine
CID 53387889
5-(4-Ethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine
CID 53387890
5-(4-Methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine
CID 53387892
5-(4-ethoxyphenyl)-N-methyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine
CID 71461486
6-methyl-N-(2,3,4-trimethoxybenzyl)-1,3-benzothiazol-2-amine
CID 2994477
N-cyclohexyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine
CID 4791502

Frequently Asked Questions

What is the IUPAC name of N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine (CID 6489811) is N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine is COc1cc(CNc2nc3ccccc3s2)cc(OC)c1OC.
What is the InChIKey of N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is NSQJUSRSTPQHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-20-13-8-11(9-14(21-2)16(13)22-3)10-18-17-19-12-6-4-5-7-15(12)23-17/h4-9H,10H2,1-3H3,(H,18,19).
What are the key properties of N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine?
N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 330.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6489811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).