[5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone

C27H17NO6S — CID 135741996

IUPAC[5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1)c1cc(C(=O)c2nc3ccccc3s2)c(O)c(O)c1O
InChIInChI=1S/C27H17NO6S/c29-22(15-10-12-17(13-11-15)34-16-6-2-1-3-7-16)18-14-19(24(31)26(33)23(18)30)25(32)27-28-20-8-4-5-9-21(20)35-27/h1-14,30-31,33H
InChIKeyCYBLECRKSFPWGB-UHFFFAOYSA-N
MW483.50 g/mol
LogP5.67
Rot. Bonds6

About [5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone

[5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone (PubChem CID 135741996) has the molecular formula C27H17NO6S and a molecular weight of 483.50 g/mol. Its IUPAC name is [5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone
PubChem CID135741996
Molecular FormulaC27H17NO6S
Molecular Weight483.50 g/mol
Exact Mass483.08
IUPAC Name[5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1)c1cc(C(=O)c2nc3ccccc3s2)c(O)c(O)c1O
InChIInChI=1S/C27H17NO6S/c29-22(15-10-12-17(13-11-15)34-16-6-2-1-3-7-16)18-14-19(24(31)26(33)23(18)30)25(32)27-28-20-8-4-5-9-21(20)35-27/h1-14,30-31,33H
InChIKeyCYBLECRKSFPWGB-UHFFFAOYSA-N
XLogP5.67
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.50
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone?
The IUPAC name of [5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone (CID 135741996) is [5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone.
What is the SMILES notation for [5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone?
The canonical SMILES for [5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone is O=C(c1ccc(Oc2ccccc2)cc1)c1cc(C(=O)c2nc3ccccc3s2)c(O)c(O)c1O.
What is the InChIKey of [5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone?
The InChIKey is CYBLECRKSFPWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NO6S/c29-22(15-10-12-17(13-11-15)34-16-6-2-1-3-7-16)18-14-19(24(31)26(33)23(18)30)25(32)27-28-20-8-4-5-9-21(20)35-27/h1-14,30-31,33H.
What are the key properties of [5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone?
[5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone has a molecular weight of 483.50 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzothiazole-2-carbonyl)-2,3,4-trihydroxyphenyl]-(4-phenoxyphenyl)methanone is sourced from PubChem (CID 135741996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).