[2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate

C19H14N2O4S — CID 91305542

IUPAC[2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate
SMILESNC(COC(=O)c1cc2ccccc2oc1=O)c1nc2ccccc2s1
InChIInChI=1S/C19H14N2O4S/c20-13(17-21-14-6-2-4-8-16(14)26-17)10-24-18(22)12-9-11-5-1-3-7-15(11)25-19(12)23/h1-9,13H,10,20H2
InChIKeyFYFKRSPPPNMERI-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.26
Rot. Bonds4

About [2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate

[2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate (PubChem CID 91305542) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is [2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate
PubChem CID91305542
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Name[2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate
SMILESNC(COC(=O)c1cc2ccccc2oc1=O)c1nc2ccccc2s1
InChIInChI=1S/C19H14N2O4S/c20-13(17-21-14-6-2-4-8-16(14)26-17)10-24-18(22)12-9-11-5-1-3-7-15(11)25-19(12)23/h1-9,13H,10,20H2
InChIKeyFYFKRSPPPNMERI-UHFFFAOYSA-N
XLogP3.26
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate
CID 102057036
[5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 2-oxochromene-3-carboxylate
CID 30608554
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
CID 8708014
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785481
3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate
CID 144565309
(3-fluorophenyl)methyl 2-oxochromene-3-carboxylate
CID 1264340
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-oxochromene-3-carboxylate
CID 7831281
[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate
CID 894703
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-oxochromene-3-carboxylate
CID 3878538

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate (CID 91305542) is [2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate is NC(COC(=O)c1cc2ccccc2oc1=O)c1nc2ccccc2s1.
What is the InChIKey of [2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate?
The InChIKey is FYFKRSPPPNMERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4S/c20-13(17-21-14-6-2-4-8-16(14)26-17)10-24-18(22)12-9-11-5-1-3-7-15(11)25-19(12)23/h1-9,13H,10,20H2.
What are the key properties of [2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate?
[2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(1,3-benzothiazol-2-yl)ethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 91305542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).