4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C30H22N2O6S2 — CID 22784579

IUPAC4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCC(Sc1ccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)cc1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C30H22N2O6S2/c1-17(28(34)32-23-6-2-4-8-25(23)40-26-9-5-3-7-24(26)32)39-20-13-11-19(12-14-20)31-27(33)21-15-10-18(29(35)36)16-22(21)30(37)38/h2-17H,1H3,(H,31,33)(H,35,36)(H,37,38)
InChIKeyKIBCJAGAWIJHTO-UHFFFAOYSA-N
MW570.65 g/mol
LogP6.65
Rot. Bonds7

About 4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 22784579) has the molecular formula C30H22N2O6S2 and a molecular weight of 570.65 g/mol. Its IUPAC name is 4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID22784579
Molecular FormulaC30H22N2O6S2
Molecular Weight570.65 g/mol
Exact Mass570.09
IUPAC Name4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCC(Sc1ccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)cc1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C30H22N2O6S2/c1-17(28(34)32-23-6-2-4-8-25(23)40-26-9-5-3-7-24(26)32)39-20-13-11-19(12-14-20)31-27(33)21-15-10-18(29(35)36)16-22(21)30(37)38/h2-17H,1H3,(H,31,33)(H,35,36)(H,37,38)
InChIKeyKIBCJAGAWIJHTO-UHFFFAOYSA-N
XLogP6.65
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea
CID 19712284
3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21167207
3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21169132
1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea
CID 19712999
2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21169133
4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid
CID 22784623
4-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785845
4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785867
N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]pentanamide
CID 23095726
N-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide
CID 19318602
1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea
CID 19318288
4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785836

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 22784579) is 4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is CC(Sc1ccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)cc1)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is KIBCJAGAWIJHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O6S2/c1-17(28(34)32-23-6-2-4-8-25(23)40-26-9-5-3-7-24(26)32)39-20-13-11-19(12-14-20)31-27(33)21-15-10-18(29(35)36)16-22(21)30(37)38/h2-17H,1H3,(H,31,33)(H,35,36)(H,37,38).
What are the key properties of 4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 570.65 g/mol, XLogP of 6.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22784579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).