2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone

C23H15BrN2OS3 — CID 4676040

IUPAC2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nc(-c2ccc(Br)cc2)cs1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H15BrN2OS3/c24-16-11-9-15(10-12-16)17-13-28-23(25-17)29-14-22(27)26-18-5-1-3-7-20(18)30-21-8-4-2-6-19(21)26/h1-13H,14H2
InChIKeyZVQZAJJLZQRPFV-UHFFFAOYSA-N
MW511.49 g/mol
LogP7.49
Rot. Bonds4

About 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 4676040) has the molecular formula C23H15BrN2OS3 and a molecular weight of 511.49 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID4676040
Molecular FormulaC23H15BrN2OS3
Molecular Weight511.49 g/mol
Exact Mass509.95
IUPAC Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nc(-c2ccc(Br)cc2)cs1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H15BrN2OS3/c24-16-11-9-15(10-12-16)17-13-28-23(25-17)29-14-22(27)26-18-5-1-3-7-20(18)30-21-8-4-2-6-19(21)26/h1-13H,14H2
InChIKeyZVQZAJJLZQRPFV-UHFFFAOYSA-N
XLogP7.49
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone
CID 3406773
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4617531
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 5196653
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 3923550
methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3501672
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3529918
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 4687926
2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone
CID 126391000
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 4243160
(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate
CID 4211573
1-(3,5-dimethylpiperidin-1-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 4259501
ethyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4640774

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 4676040) is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone is O=C(CSc1nc(-c2ccc(Br)cc2)cs1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is ZVQZAJJLZQRPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2OS3/c24-16-11-9-15(10-12-16)17-13-28-23(25-17)29-14-22(27)26-18-5-1-3-7-20(18)30-21-8-4-2-6-19(21)26/h1-13H,14H2.
What are the key properties of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 511.49 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 4676040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).