5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one

C29H24ClN3O2S2 — CID 20828804

IUPAC5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2CSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C29H24ClN3O2S2/c30-19-9-12-27-23(15-19)33-29(37-27)36-17-22-20-7-4-8-24(34)21(20)10-11-25(22)35-26(16-28-31-13-14-32-28)18-5-2-1-3-6-18/h1-3,5-6,9-15,26H,4,7-8,16-17H2,(H,31,32)/t26-/m0/s1
InChIKeyULDKCWCXDDYPSN-SANMLTNESA-N
MW546.12 g/mol
LogP7.85
Rot. Bonds8

About 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one

5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 20828804) has the molecular formula C29H24ClN3O2S2 and a molecular weight of 546.12 g/mol. Its IUPAC name is 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID20828804
Molecular FormulaC29H24ClN3O2S2
Molecular Weight546.12 g/mol
Exact Mass545.10
IUPAC Name5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2CSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C29H24ClN3O2S2/c30-19-9-12-27-23(15-19)33-29(37-27)36-17-22-20-7-4-8-24(34)21(20)10-11-25(22)35-26(16-28-31-13-14-32-28)18-5-2-1-3-6-18/h1-3,5-6,9-15,26H,4,7-8,16-17H2,(H,31,32)/t26-/m0/s1
InChIKeyULDKCWCXDDYPSN-SANMLTNESA-N
XLogP7.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.12
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 20828804) is 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2CSc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is ULDKCWCXDDYPSN-SANMLTNESA-N. The full InChI is InChI=1S/C29H24ClN3O2S2/c30-19-9-12-27-23(15-19)33-29(37-27)36-17-22-20-7-4-8-24(34)21(20)10-11-25(22)35-26(16-28-31-13-14-32-28)18-5-2-1-3-6-18/h1-3,5-6,9-15,26H,4,7-8,16-17H2,(H,31,32)/t26-/m0/s1.
What are the key properties of 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 546.12 g/mol, XLogP of 7.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 20828804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).