3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one

C21H19ClN2O3S — CID 141376598

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one
SMILESO=C1Oc2cc(CN3CCC(O)C3)ccc2CC1c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H19ClN2O3S/c22-16-2-1-3-18-19(16)23-20(28-18)15-9-13-5-4-12(8-17(13)27-21(15)26)10-24-7-6-14(25)11-24/h1-5,8,14-15,25H,6-7,9-11H2
InChIKeyDSMDEIYTAXQYPS-UHFFFAOYSA-N
MW414.91 g/mol
LogP3.76
Rot. Bonds3

About 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one

3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one (PubChem CID 141376598) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one
PubChem CID141376598
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one
SMILESO=C1Oc2cc(CN3CCC(O)C3)ccc2CC1c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H19ClN2O3S/c22-16-2-1-3-18-19(16)23-20(28-18)15-9-13-5-4-12(8-17(13)27-21(15)26)10-24-7-6-14(25)11-24/h1-5,8,14-15,25H,6-7,9-11H2
InChIKeyDSMDEIYTAXQYPS-UHFFFAOYSA-N
XLogP3.76
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one
CID 141376466
(3S)-1-[(3-bromo-4-chlorophenyl)methyl]pyrrolidin-3-ol
CID 103917989
4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
CID 135966311
1-[[4-(3-chloro-2-methylanilino)pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidin-3-ol
CID 135148151
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole
CID 75615082
(3S)-1-[(4-bromophenyl)methyl]pyrrolidin-3-ol
CID 59424626
1-[(4-chloroquinolin-7-yl)methyl]pyrrolidin-3-ol
CID 175402022
(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-ol
CID 103881907
(3S)-1-[(3-chloro-2-methylphenyl)methyl]pyrrolidin-3-ol
CID 93478443
(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 63365329
(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-ol
CID 79031483
1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692019

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one (CID 141376598) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one is O=C1Oc2cc(CN3CCC(O)C3)ccc2CC1c1nc2c(Cl)cccc2s1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one?
The InChIKey is DSMDEIYTAXQYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c22-16-2-1-3-18-19(16)23-20(28-18)15-9-13-5-4-12(8-17(13)27-21(15)26)10-24-7-6-14(25)11-24/h1-5,8,14-15,25H,6-7,9-11H2.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one has a molecular weight of 414.91 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one is sourced from PubChem (CID 141376598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).