3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylbenzamide

C27H25FN2O4S — CID 15291429

IUPAC3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C[C@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@H]2O)c1
InChIInChI=1S/C27H25FN2O4S/c1-30(2)27(32)17-5-3-4-16(10-17)11-18-14-34-23-8-7-20(13-21(23)26(18)31)33-15-25-29-22-12-19(28)6-9-24(22)35-25/h3-10,12-13,18,26,31H,11,14-15H2,1-2H3/t18-,26-/m0/s1
InChIKeyMBIQUWPHPFDMKT-QYBDOPJKSA-N
MW492.57 g/mol
LogP5.00
Rot. Bonds6

About 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylbenzamide

3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 15291429) has the molecular formula C27H25FN2O4S and a molecular weight of 492.57 g/mol. Its IUPAC name is 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylbenzamide
PubChem CID15291429
Molecular FormulaC27H25FN2O4S
Molecular Weight492.57 g/mol
Exact Mass492.15
IUPAC Name3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C[C@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@H]2O)c1
InChIInChI=1S/C27H25FN2O4S/c1-30(2)27(32)17-5-3-4-16(10-17)11-18-14-34-23-8-7-20(13-21(23)26(18)31)33-15-25-29-22-12-19(28)6-9-24(22)35-25/h3-10,12-13,18,26,31H,11,14-15H2,1-2H3/t18-,26-/m0/s1
InChIKeyMBIQUWPHPFDMKT-QYBDOPJKSA-N
XLogP5.00
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylbenzamide (CID 15291429) is 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(C[C@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@H]2O)c1.
What is the InChIKey of 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is MBIQUWPHPFDMKT-QYBDOPJKSA-N. The full InChI is InChI=1S/C27H25FN2O4S/c1-30(2)27(32)17-5-3-4-16(10-17)11-18-14-34-23-8-7-20(13-21(23)26(18)31)33-15-25-29-22-12-19(28)6-9-24(22)35-25/h3-10,12-13,18,26,31H,11,14-15H2,1-2H3/t18-,26-/m0/s1.
What are the key properties of 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylbenzamide?
3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 492.57 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 15291429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).