3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide

C28H21ClN2O2S2 — CID 21167207

IUPAC3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
SMILESCC(Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C28H21ClN2O2S2/c1-18(28(33)31-23-9-2-4-11-25(23)35-26-12-5-3-10-24(26)31)34-22-15-13-21(14-16-22)30-27(32)19-7-6-8-20(29)17-19/h2-18H,1H3,(H,30,32)
InChIKeyFWQKVZNXLROCJT-UHFFFAOYSA-N
MW517.08 g/mol
LogP7.90
Rot. Bonds5

About 3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide

3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide (PubChem CID 21167207) has the molecular formula C28H21ClN2O2S2 and a molecular weight of 517.08 g/mol. Its IUPAC name is 3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
PubChem CID21167207
Molecular FormulaC28H21ClN2O2S2
Molecular Weight517.08 g/mol
Exact Mass516.07
IUPAC Name3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
SMILESCC(Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C28H21ClN2O2S2/c1-18(28(33)31-23-9-2-4-11-25(23)35-26-12-5-3-10-24(26)31)34-22-15-13-21(14-16-22)30-27(32)19-7-6-8-20(29)17-19/h2-18H,1H3,(H,30,32)
InChIKeyFWQKVZNXLROCJT-UHFFFAOYSA-N
XLogP7.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.08
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21169132
2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21169133
1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea
CID 19712284
4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22784579
1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea
CID 19712999
N-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide
CID 19318602
4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid
CID 22784623
N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]pentanamide
CID 23095726
1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea
CID 19318288
3-nitro-N-[4-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanylphenyl]benzamide
CID 21169066
3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 23097832
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22784127

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide (CID 21167207) is 3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide is CC(Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide?
The InChIKey is FWQKVZNXLROCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O2S2/c1-18(28(33)31-23-9-2-4-11-25(23)35-26-12-5-3-10-24(26)31)34-22-15-13-21(14-16-22)30-27(32)19-7-6-8-20(29)17-19/h2-18H,1H3,(H,30,32).
What are the key properties of 3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide?
3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide has a molecular weight of 517.08 g/mol, XLogP of 7.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide is sourced from PubChem (CID 21167207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).