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

C30H42N2O4S — CID 57200738

IUPAC8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-azacyclohexadec-13-ene-2,6-dione
SMILESC=CCC1C(=O)C(C)(C)CCC(=O)NC(c2ccc3sc(C)nc3c2)CC=C(C)CCCC(C)C1(O)O
InChIInChI=1S/C30H42N2O4S/c1-7-9-23-28(34)29(5,6)17-16-27(33)32-24(22-13-15-26-25(18-22)31-21(4)37-26)14-12-19(2)10-8-11-20(3)30(23,35)36/h7,12-13,15,18,20,23-24,35-36H,1,8-11,14,16-17H2,2-6H3,(H,32,33)
InChIKeyPRKMWHIPPPKKRH-UHFFFAOYSA-N
MW526.74 g/mol
LogP6.17
Rot. Bonds3

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

8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-azacyclohexadec-13-ene-2,6-dione (PubChem CID 57200738) has the molecular formula C30H42N2O4S and a molecular weight of 526.74 g/mol. Its IUPAC name is 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-azacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-azacyclohexadec-13-ene-2,6-dione
PubChem CID57200738
Molecular FormulaC30H42N2O4S
Molecular Weight526.74 g/mol
Exact Mass526.29
IUPAC Name8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-azacyclohexadec-13-ene-2,6-dione
SMILESC=CCC1C(=O)C(C)(C)CCC(=O)NC(c2ccc3sc(C)nc3c2)CC=C(C)CCCC(C)C1(O)O
InChIInChI=1S/C30H42N2O4S/c1-7-9-23-28(34)29(5,6)17-16-27(33)32-24(22-13-15-26-25(18-22)31-21(4)37-26)14-12-19(2)10-8-11-20(3)30(23,35)36/h7,12-13,15,18,20,23-24,35-36H,1,8-11,14,16-17H2,2-6H3,(H,32,33)
InChIKeyPRKMWHIPPPKKRH-UHFFFAOYSA-N
XLogP6.17
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.74
LogP ≤ 56.17
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 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-azacyclohexadec-13-ene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-azacyclohexadec-13-ene-2,6-dione?
The IUPAC name of 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-azacyclohexadec-13-ene-2,6-dione (CID 57200738) is 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-azacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-azacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-azacyclohexadec-13-ene-2,6-dione is C=CCC1C(=O)C(C)(C)CCC(=O)NC(c2ccc3sc(C)nc3c2)CC=C(C)CCCC(C)C1(O)O.
What is the InChIKey of 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-azacyclohexadec-13-ene-2,6-dione?
The InChIKey is PRKMWHIPPPKKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4S/c1-7-9-23-28(34)29(5,6)17-16-27(33)32-24(22-13-15-26-25(18-22)31-21(4)37-26)14-12-19(2)10-8-11-20(3)30(23,35)36/h7,12-13,15,18,20,23-24,35-36H,1,8-11,14,16-17H2,2-6H3,(H,32,33).
What are the key properties of 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-azacyclohexadec-13-ene-2,6-dione?
8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-azacyclohexadec-13-ene-2,6-dione has a molecular weight of 526.74 g/mol, XLogP of 6.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-azacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 57200738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).