4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one

C23H23N2O3S+ — CID 9135553

IUPAC4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(C[NH+]3CCCC[C@@H]3c3nc4ccccc4s3)cc(=O)oc2c1
InChIInChI=1S/C23H22N2O3S/c1-27-16-9-10-17-15(12-22(26)28-20(17)13-16)14-25-11-5-4-7-19(25)23-24-18-6-2-3-8-21(18)29-23/h2-3,6,8-10,12-13,19H,4-5,7,11,14H2,1H3/p+1/t19-/m1/s1
InChIKeyUJUCXIGHDAQEMP-LJQANCHMSA-O
MW407.52 g/mol
LogP3.72
Rot. Bonds4

About 4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one

4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one (PubChem CID 9135553) has the molecular formula C23H23N2O3S+ and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
PubChem CID9135553
Molecular FormulaC23H23N2O3S+
Molecular Weight407.52 g/mol
Exact Mass407.14
IUPAC Name4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(C[NH+]3CCCC[C@@H]3c3nc4ccccc4s3)cc(=O)oc2c1
InChIInChI=1S/C23H22N2O3S/c1-27-16-9-10-17-15(12-22(26)28-20(17)13-16)14-25-11-5-4-7-19(25)23-24-18-6-2-3-8-21(18)29-23/h2-3,6,8-10,12-13,19H,4-5,7,11,14H2,1H3/p+1/t19-/m1/s1
InChIKeyUJUCXIGHDAQEMP-LJQANCHMSA-O
XLogP3.72
TPSA56.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9032414
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9434940
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one
CID 8854927
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 9134996
2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one
CID 135751834
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
CID 8833090
7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 8903233
2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 9135892
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 1398579
methyl 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]butanoate
CID 9135960
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 8832764

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one (CID 9135553) is 4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one is COc1ccc2c(C[NH+]3CCCC[C@@H]3c3nc4ccccc4s3)cc(=O)oc2c1.
What is the InChIKey of 4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one?
The InChIKey is UJUCXIGHDAQEMP-LJQANCHMSA-O. The full InChI is InChI=1S/C23H22N2O3S/c1-27-16-9-10-17-15(12-22(26)28-20(17)13-16)14-25-11-5-4-7-19(25)23-24-18-6-2-3-8-21(18)29-23/h2-3,6,8-10,12-13,19H,4-5,7,11,14H2,1H3/p+1/t19-/m1/s1.
What are the key properties of 4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one?
4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one has a molecular weight of 407.52 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 9135553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).