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

C22H21N2O3S+ — CID 9032414

IUPAC4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(C[NH+]3CCC[C@@H]3c3nc4ccccc4s3)cc(=O)oc2c1
InChIInChI=1S/C22H20N2O3S/c1-26-15-8-9-16-14(11-21(25)27-19(16)12-15)13-24-10-4-6-18(24)22-23-17-5-2-3-7-20(17)28-22/h2-3,5,7-9,11-12,18H,4,6,10,13H2,1H3/p+1/t18-/m1/s1
InChIKeyYLIDHMZRCGRSLA-GOSISDBHSA-O
MW393.49 g/mol
LogP3.33
Rot. Bonds4

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

4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one (PubChem CID 9032414) has the molecular formula C22H21N2O3S+ and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
PubChem CID9032414
Molecular FormulaC22H21N2O3S+
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(C[NH+]3CCC[C@@H]3c3nc4ccccc4s3)cc(=O)oc2c1
InChIInChI=1S/C22H20N2O3S/c1-26-15-8-9-16-14(11-21(25)27-19(16)12-15)13-24-10-4-6-18(24)22-23-17-5-2-3-7-20(17)28-22/h2-3,5,7-9,11-12,18H,4,6,10,13H2,1H3/p+1/t18-/m1/s1
InChIKeyYLIDHMZRCGRSLA-GOSISDBHSA-O
XLogP3.33
TPSA56.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.33
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)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9135553
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one
CID 8854927
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-[[(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-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 8832764
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
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)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 9033883
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 1398579
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 11928129
2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one
CID 135751834

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one (CID 9032414) is 4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one is COc1ccc2c(C[NH+]3CCC[C@@H]3c3nc4ccccc4s3)cc(=O)oc2c1.
What is the InChIKey of 4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one?
The InChIKey is YLIDHMZRCGRSLA-GOSISDBHSA-O. The full InChI is InChI=1S/C22H20N2O3S/c1-26-15-8-9-16-14(11-21(25)27-19(16)12-15)13-24-10-4-6-18(24)22-23-17-5-2-3-7-20(17)28-22/h2-3,5,7-9,11-12,18H,4,6,10,13H2,1H3/p+1/t18-/m1/s1.
What are the key properties of 4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one?
4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one has a molecular weight of 393.49 g/mol, XLogP of 3.33, 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)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 9032414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).