1,3-benzothiazol-2-ylmethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

C19H15N3O3S2 — CID 8836304

IUPAC1,3-benzothiazol-2-ylmethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1cc(CSc2ncccc2C(=O)OCc2nc3ccccc3s2)no1
InChIInChI=1S/C19H15N3O3S2/c1-12-9-13(22-25-12)11-26-18-14(5-4-8-20-18)19(23)24-10-17-21-15-6-2-3-7-16(15)27-17/h2-9H,10-11H2,1H3
InChIKeyHSUGXGZXJPZRDA-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.64
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

1,3-benzothiazol-2-ylmethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 8836304) has the molecular formula C19H15N3O3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID8836304
Molecular FormulaC19H15N3O3S2
Molecular Weight397.48 g/mol
Exact Mass397.06
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1cc(CSc2ncccc2C(=O)OCc2nc3ccccc3s2)no1
InChIInChI=1S/C19H15N3O3S2/c1-12-9-13(22-25-12)11-26-18-14(5-4-8-20-18)19(23)24-10-17-21-15-6-2-3-7-16(15)27-17/h2-9H,10-11H2,1H3
InChIKeyHSUGXGZXJPZRDA-UHFFFAOYSA-N
XLogP4.64
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (CID 8836304) is 1,3-benzothiazol-2-ylmethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1cc(CSc2ncccc2C(=O)OCc2nc3ccccc3s2)no1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is HSUGXGZXJPZRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S2/c1-12-9-13(22-25-12)11-26-18-14(5-4-8-20-18)19(23)24-10-17-21-15-6-2-3-7-16(15)27-17/h2-9H,10-11H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
1,3-benzothiazol-2-ylmethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 8836304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).