7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride

C51H47ClN4O5S2 — CID 163512901

IUPAC7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride
SMILESC=CC(=O)N1CC(CN2C(=O)CSc3cc(-c4cc(C)cc5ccccc45)ccc32)C1.C=CC(=O)N1CC(CN2C(=O)CSc3cc(-c4cc(O)cc5ccccc45)ccc32)C1.Cl
InChIInChI=1S/C26H24N2O2S.C25H22N2O3S.ClH/c1-3-25(29)27-13-18(14-27)15-28-23-9-8-20(12-24(23)31-16-26(28)30)22-11-17(2)10-19-6-4-5-7-21(19)22;1-2-24(29)26-12-16(13-26)14-27-22-8-7-18(10-23(22)31-15-25(27)30)21-11-19(28)9-17-5-3-4-6-20(17)21;/h3-12,18H,1,13-16H2,2H3;2-11,16,28H,1,12-15H2;1H
InChIKeyBCGDUMBTRGIWRX-UHFFFAOYSA-N
MW895.55 g/mol
LogP9.62
Rot. Bonds8

About 7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride

7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 163512901) has the molecular formula C51H47ClN4O5S2 and a molecular weight of 895.55 g/mol. Its IUPAC name is 7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride
PubChem CID163512901
Molecular FormulaC51H47ClN4O5S2
Molecular Weight895.55 g/mol
Exact Mass894.27
IUPAC Name7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride
SMILESC=CC(=O)N1CC(CN2C(=O)CSc3cc(-c4cc(C)cc5ccccc45)ccc32)C1.C=CC(=O)N1CC(CN2C(=O)CSc3cc(-c4cc(O)cc5ccccc45)ccc32)C1.Cl
InChIInChI=1S/C26H24N2O2S.C25H22N2O3S.ClH/c1-3-25(29)27-13-18(14-27)15-28-23-9-8-20(12-24(23)31-16-26(28)30)22-11-17(2)10-19-6-4-5-7-21(19)22;1-2-24(29)26-12-16(13-26)14-27-22-8-7-18(10-23(22)31-15-25(27)30)21-11-19(28)9-17-5-3-4-6-20(17)21;/h3-12,18H,1,13-16H2,2H3;2-11,16,28H,1,12-15H2;1H
InChIKeyBCGDUMBTRGIWRX-UHFFFAOYSA-N
XLogP9.62
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.55
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride with MolForge

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Related Compounds

7-[3-(methoxymethoxy)naphthalen-1-yl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one
CID 146242640
5-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-1H-indazol-3-one
CID 134413106
1-[3-[1-acetyl-6-(3-hydroxynaphthalen-1-yl)indol-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135280404
1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135275353
6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
CID 146242467
(2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
CID 163521790
1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 151723731
6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-morpholin-4-ylphenyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxaline-2,3-dione
CID 166816491
6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1H-quinoxaline-2,3-dione
CID 166816496
7-chloro-3-[3-(dimethylamino)propoxy]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
CID 166817709
7-chloro-3-[(3S)-3-(dimethylamino)piperidin-1-yl]-6-(3-hydroxynaphthalen-1-yl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]quinoxalin-2-one
CID 166817715
7-(2,1-benzoxazol-3-yl)-6-methyl-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
CID 146247964

Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride?
The IUPAC name of 7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride (CID 163512901) is 7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride is C=CC(=O)N1CC(CN2C(=O)CSc3cc(-c4cc(C)cc5ccccc45)ccc32)C1.C=CC(=O)N1CC(CN2C(=O)CSc3cc(-c4cc(O)cc5ccccc45)ccc32)C1.Cl.
What is the InChIKey of 7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride?
The InChIKey is BCGDUMBTRGIWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S.C25H22N2O3S.ClH/c1-3-25(29)27-13-18(14-27)15-28-23-9-8-20(12-24(23)31-16-26(28)30)22-11-17(2)10-19-6-4-5-7-21(19)22;1-2-24(29)26-12-16(13-26)14-27-22-8-7-18(10-23(22)31-15-25(27)30)21-11-19(28)9-17-5-3-4-6-20(17)21;/h3-12,18H,1,13-16H2,2H3;2-11,16,28H,1,12-15H2;1H.
What are the key properties of 7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride?
7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 895.55 g/mol, XLogP of 9.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxynaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;7-(3-methylnaphthalen-1-yl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 163512901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).