2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole

C32H30N2O6S2 — CID 160986314

IUPAC2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
SMILESCOc1cc(-c2nc3ccccc3s2)cc(OC)c1OC.COc1cc(-c2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/2C16H15NO3S/c2*1-18-12-8-10(9-13(19-2)15(12)20-3)16-17-11-6-4-5-7-14(11)21-16/h2*4-9H,1-3H3
InChIKeyTUAGQIDBIUTWEM-UHFFFAOYSA-N
MW602.73 g/mol
LogP7.98
Rot. Bonds8

About 2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole

2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole (PubChem CID 160986314) has the molecular formula C32H30N2O6S2 and a molecular weight of 602.73 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
PubChem CID160986314
Molecular FormulaC32H30N2O6S2
Molecular Weight602.73 g/mol
Exact Mass602.15
IUPAC Name2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
SMILESCOc1cc(-c2nc3ccccc3s2)cc(OC)c1OC.COc1cc(-c2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/2C16H15NO3S/c2*1-18-12-8-10(9-13(19-2)15(12)20-3)16-17-11-6-4-5-7-14(11)21-16/h2*4-9H,1-3H3
InChIKeyTUAGQIDBIUTWEM-UHFFFAOYSA-N
XLogP7.98
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
6-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 50849900
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
2-[4-methoxy-3-[3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-1,3-benzothiazole
CID 72665072
2-(2-methoxy-4-phenylphenyl)-1,3-benzothiazole
CID 58511530
5-[3-[5-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-(214N)1,2-oxazole
CID 123720035
2-[4-methoxy-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzothiazole
CID 50849775
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
CID 136731314
2-[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]-1,3-benzothiazole
CID 126263509
2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole
CID 2974783

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole (CID 160986314) is 2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole is COc1cc(-c2nc3ccccc3s2)cc(OC)c1OC.COc1cc(-c2nc3ccccc3s2)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole?
The InChIKey is TUAGQIDBIUTWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H15NO3S/c2*1-18-12-8-10(9-13(19-2)15(12)20-3)16-17-11-6-4-5-7-14(11)21-16/h2*4-9H,1-3H3.
What are the key properties of 2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole?
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole has a molecular weight of 602.73 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole is sourced from PubChem (CID 160986314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).