10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine

C30H25N3S2 — CID 146533656

IUPAC10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine
SMILESCC(C)(C)c1ccc(N2c3ccccc3Sc3ccc(-c4nsc(-c5ccccc5)n4)cc32)cc1
InChIInChI=1S/C30H25N3S2/c1-30(2,3)22-14-16-23(17-15-22)33-24-11-7-8-12-26(24)34-27-18-13-21(19-25(27)33)28-31-29(35-32-28)20-9-5-4-6-10-20/h4-19H,1-3H3
InChIKeyZEJVIVFICHZOJU-UHFFFAOYSA-N
MW491.69 g/mol
LogP9.10
Rot. Bonds3

About 10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine

10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine (PubChem CID 146533656) has the molecular formula C30H25N3S2 and a molecular weight of 491.69 g/mol. Its IUPAC name is 10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine.

Molecular Properties

Compound Name10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine
PubChem CID146533656
Molecular FormulaC30H25N3S2
Molecular Weight491.69 g/mol
Exact Mass491.15
IUPAC Name10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine
SMILESCC(C)(C)c1ccc(N2c3ccccc3Sc3ccc(-c4nsc(-c5ccccc5)n4)cc32)cc1
InChIInChI=1S/C30H25N3S2/c1-30(2,3)22-14-16-23(17-15-22)33-24-11-7-8-12-26(24)34-27-18-13-21(19-25(27)33)28-31-29(35-32-28)20-9-5-4-6-10-20/h4-19H,1-3H3
InChIKeyZEJVIVFICHZOJU-UHFFFAOYSA-N
XLogP9.10
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.69
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-thiadiazole
CID 121245061
3-(4-tert-butylphenyl)-5-(4-carbazol-9-ylphenyl)-1,2,4-thiadiazole
CID 146533817
3-tert-butyl-10-phenylphenothiazine
CID 134252291
3,5-bis[9,9-dimethyl-10-(4-phenylphenyl)acridin-2-yl]-1,2,4-thiadiazole
CID 146534120
3,5-bis(9,9-dimethyl-10-phenylacridin-3-yl)-1,2,4-thiadiazole
CID 146534121
2-(8-methyldibenzothiophen-3-yl)-10-[4-(3-pyren-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine
CID 146533991
3-tert-butyl-10-[4-[3-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]phenothiazine
CID 166689734
3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine
CID 146533825
10-[4-[5-(3-phenylphenyl)-1,2,4-thiadiazol-3-yl]phenyl]phenothiazine 5,5-dioxide
CID 146533671
3-(4-methylphenyl)-5-phenyl-1,2,4-thiadiazole
CID 12846883
10-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9,10,10-tetramethylanthracen-2-yl]phenothiazine
CID 134578997
5-(4-tert-butylphenyl)-10-phenylphenazine
CID 90180989

Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine?
The IUPAC name of 10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine (CID 146533656) is 10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine.
What is the SMILES notation for 10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine?
The canonical SMILES for 10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine is CC(C)(C)c1ccc(N2c3ccccc3Sc3ccc(-c4nsc(-c5ccccc5)n4)cc32)cc1.
What is the InChIKey of 10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine?
The InChIKey is ZEJVIVFICHZOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3S2/c1-30(2,3)22-14-16-23(17-15-22)33-24-11-7-8-12-26(24)34-27-18-13-21(19-25(27)33)28-31-29(35-32-28)20-9-5-4-6-10-20/h4-19H,1-3H3.
What are the key properties of 10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine?
10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine has a molecular weight of 491.69 g/mol, XLogP of 9.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-tert-butylphenyl)-2-(5-phenyl-1,2,4-thiadiazol-3-yl)phenothiazine is sourced from PubChem (CID 146533656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).