7-dimethylphosphoryl-2-[2-(7-dimethylphosphoryl-2-methyl-1,3-benzothiazol-6-yl)propyl]-6-propan-2-yl-1,3-benzothiazole

C25H32N2O2P2S2 — CID 170083350

IUPAC7-dimethylphosphoryl-2-[2-(7-dimethylphosphoryl-2-methyl-1,3-benzothiazol-6-yl)propyl]-6-propan-2-yl-1,3-benzothiazole
SMILESCc1nc2ccc(C(C)Cc3nc4ccc(C(C)C)c(P(C)(C)=O)c4s3)c(P(C)(C)=O)c2s1
InChIInChI=1S/C25H32N2O2P2S2/c1-14(2)17-9-11-20-25(22(17)30(5,6)28)33-21(27-20)13-15(3)18-10-12-19-24(32-16(4)26-19)23(18)31(7,8)29/h9-12,14-15H,13H2,1-8H3
InChIKeyJBVLRUVVFKDZOF-UHFFFAOYSA-N
MW518.63 g/mol
LogP7.18
Rot. Bonds6

About 7-dimethylphosphoryl-2-[2-(7-dimethylphosphoryl-2-methyl-1,3-benzothiazol-6-yl)propyl]-6-propan-2-yl-1,3-benzothiazole

7-dimethylphosphoryl-2-[2-(7-dimethylphosphoryl-2-methyl-1,3-benzothiazol-6-yl)propyl]-6-propan-2-yl-1,3-benzothiazole (PubChem CID 170083350) has the molecular formula C25H32N2O2P2S2 and a molecular weight of 518.63 g/mol. Its IUPAC name is 7-dimethylphosphoryl-2-[2-(7-dimethylphosphoryl-2-methyl-1,3-benzothiazol-6-yl)propyl]-6-propan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name7-dimethylphosphoryl-2-[2-(7-dimethylphosphoryl-2-methyl-1,3-benzothiazol-6-yl)propyl]-6-propan-2-yl-1,3-benzothiazole
PubChem CID170083350
Molecular FormulaC25H32N2O2P2S2
Molecular Weight518.63 g/mol
Exact Mass518.14
IUPAC Name7-dimethylphosphoryl-2-[2-(7-dimethylphosphoryl-2-methyl-1,3-benzothiazol-6-yl)propyl]-6-propan-2-yl-1,3-benzothiazole
SMILESCc1nc2ccc(C(C)Cc3nc4ccc(C(C)C)c(P(C)(C)=O)c4s3)c(P(C)(C)=O)c2s1
InChIInChI=1S/C25H32N2O2P2S2/c1-14(2)17-9-11-20-25(22(17)30(5,6)28)33-21(27-20)13-15(3)18-10-12-19-24(32-16(4)26-19)23(18)31(7,8)29/h9-12,14-15H,13H2,1-8H3
InChIKeyJBVLRUVVFKDZOF-UHFFFAOYSA-N
XLogP7.18
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2-methyl-6-propan-2-yl-1,3-benzothiazole
CID 118344265
5-dimethylphosphoryl-2-methyl-6-propan-2-ylquinoline
CID 170079441
2-methyl-4-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine
CID 176673227
4-[1-(7-chloro-1,3-benzothiazol-2-yl)propan-2-yl]aniline
CID 104503119
7-methyl-[1,3]thiazolo[4,5-g][1,2,3]benzothiadiazole
CID 45077751
7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole
CID 161494612
6-chloro-7-fluoro-2-methyl-1,3-benzothiazole
CID 130063292
6-amino-2-methyl-1,3-benzothiazole-7-thiol
CID 45077563
6-tert-butyl-5-dimethylphosphoryl-2-propan-2-ylquinoline
CID 170080833
2-methyl-7,8-dihydrofuro[2,3-g][1,3]benzothiazole
CID 134174444
2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole
CID 135130168
4-dimethylphosphoryl-3-propan-2-ylquinoline
CID 171586505

Frequently Asked Questions

What is the IUPAC name of 7-dimethylphosphoryl-2-[2-(7-dimethylphosphoryl-2-methyl-1,3-benzothiazol-6-yl)propyl]-6-propan-2-yl-1,3-benzothiazole?
The IUPAC name of 7-dimethylphosphoryl-2-[2-(7-dimethylphosphoryl-2-methyl-1,3-benzothiazol-6-yl)propyl]-6-propan-2-yl-1,3-benzothiazole (CID 170083350) is 7-dimethylphosphoryl-2-[2-(7-dimethylphosphoryl-2-methyl-1,3-benzothiazol-6-yl)propyl]-6-propan-2-yl-1,3-benzothiazole.
What is the SMILES notation for 7-dimethylphosphoryl-2-[2-(7-dimethylphosphoryl-2-methyl-1,3-benzothiazol-6-yl)propyl]-6-propan-2-yl-1,3-benzothiazole?
The canonical SMILES for 7-dimethylphosphoryl-2-[2-(7-dimethylphosphoryl-2-methyl-1,3-benzothiazol-6-yl)propyl]-6-propan-2-yl-1,3-benzothiazole is Cc1nc2ccc(C(C)Cc3nc4ccc(C(C)C)c(P(C)(C)=O)c4s3)c(P(C)(C)=O)c2s1.
What is the InChIKey of 7-dimethylphosphoryl-2-[2-(7-dimethylphosphoryl-2-methyl-1,3-benzothiazol-6-yl)propyl]-6-propan-2-yl-1,3-benzothiazole?
The InChIKey is JBVLRUVVFKDZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2P2S2/c1-14(2)17-9-11-20-25(22(17)30(5,6)28)33-21(27-20)13-15(3)18-10-12-19-24(32-16(4)26-19)23(18)31(7,8)29/h9-12,14-15H,13H2,1-8H3.
What are the key properties of 7-dimethylphosphoryl-2-[2-(7-dimethylphosphoryl-2-methyl-1,3-benzothiazol-6-yl)propyl]-6-propan-2-yl-1,3-benzothiazole?
7-dimethylphosphoryl-2-[2-(7-dimethylphosphoryl-2-methyl-1,3-benzothiazol-6-yl)propyl]-6-propan-2-yl-1,3-benzothiazole has a molecular weight of 518.63 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dimethylphosphoryl-2-[2-(7-dimethylphosphoryl-2-methyl-1,3-benzothiazol-6-yl)propyl]-6-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 170083350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).