[2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

C15H12N2O3S2 — CID 2436417

IUPAC[2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C15H12N2O3S2/c1-16-13(18)8-20-15(19)12-7-6-11(21-12)14-17-9-4-2-3-5-10(9)22-14/h2-7H,8H2,1H3,(H,16,18)
InChIKeyGFLBVPLGJKKQRO-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.93
Rot. Bonds4

About [2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

[2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (PubChem CID 2436417) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
PubChem CID2436417
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name[2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C15H12N2O3S2/c1-16-13(18)8-20-15(19)12-7-6-11(21-12)14-17-9-4-2-3-5-10(9)22-14/h2-7H,8H2,1H3,(H,16,18)
InChIKeyGFLBVPLGJKKQRO-UHFFFAOYSA-N
XLogP2.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2435002
[2-(carbamoylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 9271436
[2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2441014
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2519984
[2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 167928208
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2397736
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 23882044
pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 46558804
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 31048387
oxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 42896613
naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 4731585
N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 97061850

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (CID 2436417) is [2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is CNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The InChIKey is GFLBVPLGJKKQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c1-16-13(18)8-20-15(19)12-7-6-11(21-12)14-17-9-4-2-3-5-10(9)22-14/h2-7H,8H2,1H3,(H,16,18).
What are the key properties of [2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
[2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 332.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 2436417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).