2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one

C22H15NO4S — CID 137228104

IUPAC2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one
SMILESCc1cc2c(c(O)c1-c1nc3ccccc3s1)C(=O)c1c(O)cc(O)cc1C2
InChIInChI=1S/C22H15NO4S/c1-10-6-11-7-12-8-13(24)9-15(25)18(12)21(27)19(11)20(26)17(10)22-23-14-4-2-3-5-16(14)28-22/h2-6,8-9,24-26H,7H2,1H3
InChIKeyXFDDXNKKFWNHSM-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.52
Rot. Bonds1

About 2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one

2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one (PubChem CID 137228104) has the molecular formula C22H15NO4S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one
PubChem CID137228104
Molecular FormulaC22H15NO4S
Molecular Weight389.43 g/mol
Exact Mass389.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one
SMILESCc1cc2c(c(O)c1-c1nc3ccccc3s1)C(=O)c1c(O)cc(O)cc1C2
InChIInChI=1S/C22H15NO4S/c1-10-6-11-7-12-8-13(24)9-15(25)18(12)21(27)19(11)20(26)17(10)22-23-14-4-2-3-5-16(14)28-22/h2-6,8-9,24-26H,7H2,1H3
InChIKeyXFDDXNKKFWNHSM-UHFFFAOYSA-N
XLogP4.52
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one
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CID 136746012
8-(1,3-benzothiazol-2-yl)-7-hydroxy-4-methylchromen-2-one
CID 136912374
23-(1,3-benzothiazol-2-yl)-26,27,28-trimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
CID 136731314
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol
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4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
1,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-ol
CID 177484678
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 2735376
4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one (CID 137228104) is 2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one is Cc1cc2c(c(O)c1-c1nc3ccccc3s1)C(=O)c1c(O)cc(O)cc1C2.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one?
The InChIKey is XFDDXNKKFWNHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4S/c1-10-6-11-7-12-8-13(24)9-15(25)18(12)21(27)19(11)20(26)17(10)22-23-14-4-2-3-5-16(14)28-22/h2-6,8-9,24-26H,7H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one?
2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one has a molecular weight of 389.43 g/mol, XLogP of 4.52, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one is sourced from PubChem (CID 137228104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).