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

C27H23FN2O5S — CID 70369426

IUPACN-acetyl-N-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide
SMILESCC(=O)N(C[C@H]1COc2ccc(OCc3nc4cc(F)ccc4s3)cc2[C@H]1O)C(=O)c1ccccc1
InChIInChI=1S/C27H23FN2O5S/c1-16(31)30(27(33)17-5-3-2-4-6-17)13-18-14-35-23-9-8-20(12-21(23)26(18)32)34-15-25-29-22-11-19(28)7-10-24(22)36-25/h2-12,18,26,32H,13-15H2,1H3/t18-,26-/m0/s1
InChIKeyZHFUIQSVRYADRN-QYBDOPJKSA-N
MW506.56 g/mol
LogP4.75
Rot. Bonds6

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

N-acetyl-N-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide (PubChem CID 70369426) has the molecular formula C27H23FN2O5S and a molecular weight of 506.56 g/mol. Its IUPAC name is N-acetyl-N-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-acetyl-N-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide
PubChem CID70369426
Molecular FormulaC27H23FN2O5S
Molecular Weight506.56 g/mol
Exact Mass506.13
IUPAC NameN-acetyl-N-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide
SMILESCC(=O)N(C[C@H]1COc2ccc(OCc3nc4cc(F)ccc4s3)cc2[C@H]1O)C(=O)c1ccccc1
InChIInChI=1S/C27H23FN2O5S/c1-16(31)30(27(33)17-5-3-2-4-6-17)13-18-14-35-23-9-8-20(12-21(23)26(18)32)34-15-25-29-22-11-19(28)7-10-24(22)36-25/h2-12,18,26,32H,13-15H2,1H3/t18-,26-/m0/s1
InChIKeyZHFUIQSVRYADRN-QYBDOPJKSA-N
XLogP4.75
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-acetyl-N-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide?
The IUPAC name of N-acetyl-N-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide (CID 70369426) is N-acetyl-N-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide.
What is the SMILES notation for N-acetyl-N-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide?
The canonical SMILES for N-acetyl-N-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide is CC(=O)N(C[C@H]1COc2ccc(OCc3nc4cc(F)ccc4s3)cc2[C@H]1O)C(=O)c1ccccc1.
What is the InChIKey of N-acetyl-N-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide?
The InChIKey is ZHFUIQSVRYADRN-QYBDOPJKSA-N. The full InChI is InChI=1S/C27H23FN2O5S/c1-16(31)30(27(33)17-5-3-2-4-6-17)13-18-14-35-23-9-8-20(12-21(23)26(18)32)34-15-25-29-22-11-19(28)7-10-24(22)36-25/h2-12,18,26,32H,13-15H2,1H3/t18-,26-/m0/s1.
What are the key properties of N-acetyl-N-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide?
N-acetyl-N-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide has a molecular weight of 506.56 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[[(3S,4S)-6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]benzamide is sourced from PubChem (CID 70369426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).