7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione

C31H44N2O4S — CID 57302767

IUPAC7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione
SMILESC=CCCC1C(=O)C(C)(C)CCC(=O)NC(c2ccc3sc(C)nc3c2)CC=C(C)CCCC(C)C1(O)O
InChIInChI=1S/C31H44N2O4S/c1-7-8-12-24-29(35)30(5,6)18-17-28(34)33-25(23-14-16-27-26(19-23)32-22(4)38-27)15-13-20(2)10-9-11-21(3)31(24,36)37/h7,13-14,16,19,21,24-25,36-37H,1,8-12,15,17-18H2,2-6H3,(H,33,34)
InChIKeyNKDDXJOTYBREBE-UHFFFAOYSA-N
MW540.77 g/mol
LogP6.56
Rot. Bonds4

About 7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione

7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione (PubChem CID 57302767) has the molecular formula C31H44N2O4S and a molecular weight of 540.77 g/mol. Its IUPAC name is 7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione
PubChem CID57302767
Molecular FormulaC31H44N2O4S
Molecular Weight540.77 g/mol
Exact Mass540.30
IUPAC Name7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione
SMILESC=CCCC1C(=O)C(C)(C)CCC(=O)NC(c2ccc3sc(C)nc3c2)CC=C(C)CCCC(C)C1(O)O
InChIInChI=1S/C31H44N2O4S/c1-7-8-12-24-29(35)30(5,6)18-17-28(34)33-25(23-14-16-27-26(19-23)32-22(4)38-27)15-13-20(2)10-9-11-21(3)31(24,36)37/h7,13-14,16,19,21,24-25,36-37H,1,8-12,15,17-18H2,2-6H3,(H,33,34)
InChIKeyNKDDXJOTYBREBE-UHFFFAOYSA-N
XLogP6.56
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione with MolForge

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Related Compounds

{4-[4-({3-[(2-Methyl-1,3-benzothiazol-6-YL)amino]-3-oxopropyl}amino)-4-oxobutyl]benzyl}propanedioic acid
CID 56844254
(2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid
CID 59608253
(4E,7S,11S,14R,15S,16S)-4-fluoro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1-oxa-8-azacyclohexadec-4-ene-9,13-dione
CID 69957488
(4Z,7S,11S,14R,15S,16S)-4-fluoro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1-oxa-8-azacyclohexadec-4-ene-9,13-dione
CID 69971078
(1S,5S,6S,7R,10S,14S,16S)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-(2-methyl-1,3-benzothiazol-5-yl)-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
CID 88042663
(1R,5S,6S,7R,10S,14S,16R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
CID 88072609
(1S,5S,6S,7R,10S,14S,16S)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
CID 88072710
[(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite
CID 142001512
US20250268854, Example 100
CID 167496419
3-[4-(1,3-Benzothiazol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid
CID 121853811
(2S,4R)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid
CID 134141687
(2R)-2-methyl-3-[1-[3-(2-methyl-1,3-benzothiazol-6-yl)propylcarbamoyl]cyclopentyl]propanoic acid
CID 9908349

Frequently Asked Questions

What is the IUPAC name of 7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione?
The IUPAC name of 7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione (CID 57302767) is 7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for 7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for 7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione is C=CCCC1C(=O)C(C)(C)CCC(=O)NC(c2ccc3sc(C)nc3c2)CC=C(C)CCCC(C)C1(O)O.
What is the InChIKey of 7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione?
The InChIKey is NKDDXJOTYBREBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O4S/c1-7-8-12-24-29(35)30(5,6)18-17-28(34)33-25(23-14-16-27-26(19-23)32-22(4)38-27)15-13-20(2)10-9-11-21(3)31(24,36)37/h7,13-14,16,19,21,24-25,36-37H,1,8-12,15,17-18H2,2-6H3,(H,33,34).
What are the key properties of 7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione?
7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione has a molecular weight of 540.77 g/mol, XLogP of 6.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-3-enyl-8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-azacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 57302767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).