[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate

C20H15ClN2O4S — CID 18293054

IUPAC[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
SMILESCc1ccc2nc(NC(=O)COC(=O)C3=Cc4cc(Cl)ccc4OC3)sc2c1
InChIInChI=1S/C20H15ClN2O4S/c1-11-2-4-15-17(6-11)28-20(22-15)23-18(24)10-27-19(25)13-7-12-8-14(21)3-5-16(12)26-9-13/h2-8H,9-10H2,1H3,(H,22,23,24)
InChIKeyCAGPKRNBDXGONA-UHFFFAOYSA-N
MW414.87 g/mol
LogP4.22
Rot. Bonds4

About [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate (PubChem CID 18293054) has the molecular formula C20H15ClN2O4S and a molecular weight of 414.87 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
PubChem CID18293054
Molecular FormulaC20H15ClN2O4S
Molecular Weight414.87 g/mol
Exact Mass414.04
IUPAC Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
SMILESCc1ccc2nc(NC(=O)COC(=O)C3=Cc4cc(Cl)ccc4OC3)sc2c1
InChIInChI=1S/C20H15ClN2O4S/c1-11-2-4-15-17(6-11)28-20(22-15)23-18(24)10-27-19(25)13-7-12-8-14(21)3-5-16(12)26-9-13/h2-8H,9-10H2,1H3,(H,22,23,24)
InChIKeyCAGPKRNBDXGONA-UHFFFAOYSA-N
XLogP4.22
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate?
The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate (CID 18293054) is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate is Cc1ccc2nc(NC(=O)COC(=O)C3=Cc4cc(Cl)ccc4OC3)sc2c1.
What is the InChIKey of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate?
The InChIKey is CAGPKRNBDXGONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4S/c1-11-2-4-15-17(6-11)28-20(22-15)23-18(24)10-27-19(25)13-7-12-8-14(21)3-5-16(12)26-9-13/h2-8H,9-10H2,1H3,(H,22,23,24).
What are the key properties of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate?
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate has a molecular weight of 414.87 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate is sourced from PubChem (CID 18293054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).