[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate

C16H13N3O4S — CID 3952419

IUPAC[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
SMILESCOc1ccc2nc(NC(=O)COC(=O)c3cccnc3)sc2c1
InChIInChI=1S/C16H13N3O4S/c1-22-11-4-5-12-13(7-11)24-16(18-12)19-14(20)9-23-15(21)10-3-2-6-17-8-10/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeySGQITBNXIPJJCP-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.50
Rot. Bonds5

About [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 3952419) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
PubChem CID3952419
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
SMILESCOc1ccc2nc(NC(=O)COC(=O)c3cccnc3)sc2c1
InChIInChI=1S/C16H13N3O4S/c1-22-11-4-5-12-13(7-11)24-16(18-12)19-14(20)9-23-15(21)10-3-2-6-17-8-10/h2-8H,9H2,1H3,(H,18,19,20)
InChIKeySGQITBNXIPJJCP-UHFFFAOYSA-N
XLogP2.50
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23859848
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23831468
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 23742164
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 25037242
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzylbenzoate
CID 23847548
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 23882044
2-(4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2484391
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 23986669
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51204586
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
CID 25040309

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate (CID 3952419) is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate is COc1ccc2nc(NC(=O)COC(=O)c3cccnc3)sc2c1.
What is the InChIKey of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is SGQITBNXIPJJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-22-11-4-5-12-13(7-11)24-16(18-12)19-14(20)9-23-15(21)10-3-2-6-17-8-10/h2-8H,9H2,1H3,(H,18,19,20).
What are the key properties of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate?
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 3952419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).