1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one

C22H16N2O4S2 — CID 148936401

IUPAC1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one
SMILESO=C(CSc1nc2cc([N+](=O)[O-])ccc2s1)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H16N2O4S2/c25-17(12-15-6-9-19(10-7-15)28-18-4-2-1-3-5-18)14-29-22-23-20-13-16(24(26)27)8-11-21(20)30-22/h1-11,13H,12,14H2
InChIKeyPNANTXDATKBLMO-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.90
Rot. Bonds8

About 1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one

1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one (PubChem CID 148936401) has the molecular formula C22H16N2O4S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one
PubChem CID148936401
Molecular FormulaC22H16N2O4S2
Molecular Weight436.51 g/mol
Exact Mass436.06
IUPAC Name1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one
SMILESO=C(CSc1nc2cc([N+](=O)[O-])ccc2s1)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H16N2O4S2/c25-17(12-15-6-9-19(10-7-15)28-18-4-2-1-3-5-18)14-29-22-23-20-13-16(24(26)27)8-11-21(20)30-22/h1-11,13H,12,14H2
InChIKeyPNANTXDATKBLMO-UHFFFAOYSA-N
XLogP5.90
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide
CID 171481788
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 4912372
1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one
CID 43801519
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 3463949
methyl 2-[4-(3-nitrophenoxy)phenyl]acetate
CID 69257481
1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole
CID 9319908
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053
1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 8916136
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 2162590

Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one?
The IUPAC name of 1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one (CID 148936401) is 1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one.
What is the SMILES notation for 1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one?
The canonical SMILES for 1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one is O=C(CSc1nc2cc([N+](=O)[O-])ccc2s1)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one?
The InChIKey is PNANTXDATKBLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S2/c25-17(12-15-6-9-19(10-7-15)28-18-4-2-1-3-5-18)14-29-22-23-20-13-16(24(26)27)8-11-21(20)30-22/h1-11,13H,12,14H2.
What are the key properties of 1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one?
1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one has a molecular weight of 436.51 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one is sourced from PubChem (CID 148936401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).