1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide

C26H17N5O6S — CID 175945051

IUPAC1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide
SMILESNC(=O)c1ccc2c(c1)Sc1cc(C(N)=O)c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)c1N2
InChIInChI=1S/C26H17N5O6S/c27-25(32)15-5-10-19-20(11-15)38-21-12-18(26(28)33)22(13-1-6-16(7-2-13)30(34)35)23(24(21)29-19)14-3-8-17(9-4-14)31(36)37/h1-12,29H,(H2,27,32)(H2,28,33)
InChIKeyUKITZTSPBVTBRQ-UHFFFAOYSA-N
MW527.52 g/mol
LogP5.24
Rot. Bonds6

About 1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide

1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide (PubChem CID 175945051) has the molecular formula C26H17N5O6S and a molecular weight of 527.52 g/mol. Its IUPAC name is 1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide.

Molecular Properties

Compound Name1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide
PubChem CID175945051
Molecular FormulaC26H17N5O6S
Molecular Weight527.52 g/mol
Exact Mass527.09
IUPAC Name1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide
SMILESNC(=O)c1ccc2c(c1)Sc1cc(C(N)=O)c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)c1N2
InChIInChI=1S/C26H17N5O6S/c27-25(32)15-5-10-19-20(11-15)38-21-12-18(26(28)33)22(13-1-6-16(7-2-13)30(34)35)23(24(21)29-19)14-3-8-17(9-4-14)31(36)37/h1-12,29H,(H2,27,32)(H2,28,33)
InChIKeyUKITZTSPBVTBRQ-UHFFFAOYSA-N
XLogP5.24
TPSA184.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide?
The IUPAC name of 1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide (CID 175945051) is 1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide.
What is the SMILES notation for 1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide?
The canonical SMILES for 1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide is NC(=O)c1ccc2c(c1)Sc1cc(C(N)=O)c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)c1N2.
What is the InChIKey of 1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide?
The InChIKey is UKITZTSPBVTBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N5O6S/c27-25(32)15-5-10-19-20(11-15)38-21-12-18(26(28)33)22(13-1-6-16(7-2-13)30(34)35)23(24(21)29-19)14-3-8-17(9-4-14)31(36)37/h1-12,29H,(H2,27,32)(H2,28,33).
What are the key properties of 1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide?
1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide has a molecular weight of 527.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide is sourced from PubChem (CID 175945051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).