3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzothiazole

C16H11N3OS2 — CID 10426481

IUPAC3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzothiazole
SMILESCOc1ccc(-c2nnc(-c3nsc4ccccc34)s2)cc1
InChIInChI=1S/C16H11N3OS2/c1-20-11-8-6-10(7-9-11)15-17-18-16(21-15)14-12-4-2-3-5-13(12)22-19-14/h2-9H,1H3
InChIKeyAHLSULXKRXANMN-UHFFFAOYSA-N
MW325.42 g/mol
LogP4.49
Rot. Bonds3

About 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzothiazole

3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzothiazole (PubChem CID 10426481) has the molecular formula C16H11N3OS2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzothiazole
PubChem CID10426481
Molecular FormulaC16H11N3OS2
Molecular Weight325.42 g/mol
Exact Mass325.03
IUPAC Name3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzothiazole
SMILESCOc1ccc(-c2nnc(-c3nsc4ccccc34)s2)cc1
InChIInChI=1S/C16H11N3OS2/c1-20-11-8-6-10(7-9-11)15-17-18-16(21-15)14-12-4-2-3-5-13(12)22-19-14/h2-9H,1H3
InChIKeyAHLSULXKRXANMN-UHFFFAOYSA-N
XLogP4.49
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 692882
ethane;2-(4-methoxyphenyl)-5-thiophen-2-yl-1,3,4-thiadiazole
CID 177007601
2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole
CID 562782
2-benzhydryl-5-(4-methoxyphenyl)-1,3,4-thiadiazole
CID 51370258
4-(4-methoxyphenyl)dibenzothiophene
CID 138456987
1,3-bis(4-methoxyphenyl)-2-benzothiophene
CID 14668872
3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile
CID 167877413
2-(benzenesulfonyl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole
CID 10854032
3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylquinazolin-4-one
CID 24797168
2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine
CID 141039356
6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 22960185
N-ethyl-5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 857446

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzothiazole?
The IUPAC name of 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzothiazole (CID 10426481) is 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzothiazole is COc1ccc(-c2nnc(-c3nsc4ccccc34)s2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzothiazole?
The InChIKey is AHLSULXKRXANMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS2/c1-20-11-8-6-10(7-9-11)15-17-18-16(21-15)14-12-4-2-3-5-13(12)22-19-14/h2-9H,1H3.
What are the key properties of 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzothiazole?
3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzothiazole has a molecular weight of 325.42 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2-benzothiazole is sourced from PubChem (CID 10426481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).