(3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone

C21H14N2OS — CID 163811658

IUPAC(3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone
SMILES[C-]#[N+]c1ccc2c(c1)Sc1ccccc1N2C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H14N2OS/c1-14-7-9-15(10-8-14)21(24)23-17-5-3-4-6-19(17)25-20-13-16(22-2)11-12-18(20)23/h3-13H,1H3
InChIKeyNQYOFNSZMGWDMF-UHFFFAOYSA-N
MW342.42 g/mol
LogP5.99
Rot. Bonds1

About (3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone

(3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone (PubChem CID 163811658) has the molecular formula C21H14N2OS and a molecular weight of 342.42 g/mol. Its IUPAC name is (3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone
PubChem CID163811658
Molecular FormulaC21H14N2OS
Molecular Weight342.42 g/mol
Exact Mass342.08
IUPAC Name(3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone
SMILES[C-]#[N+]c1ccc2c(c1)Sc1ccccc1N2C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H14N2OS/c1-14-7-9-15(10-8-14)21(24)23-17-5-3-4-6-19(17)25-20-13-16(22-2)11-12-18(20)23/h3-13H,1H3
InChIKeyNQYOFNSZMGWDMF-UHFFFAOYSA-N
XLogP5.99
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-phenothiazin-10-ylmethanone
CID 1237217
(3-chloro-4-methylphenyl)-(2-chlorophenothiazin-10-yl)methanone
CID 91689668
[(Z)-[amino-(4-methylphenyl)methylidene]amino] phenothiazine-10-carboxylate
CID 6248830
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646
[4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone
CID 70257091
3-propanoylphenothiazine-10-carboxylic acid
CID 154096158
(3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone
CID 71517523
methyl 10-carbonochloridoylphenothiazine-3-carboxylate
CID 154117249
1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone
CID 11794003
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone
CID 4702134
1-(3-methylsulfinylphenothiazin-10-yl)ethanone
CID 154392088
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone
CID 38869239

Frequently Asked Questions

What is the IUPAC name of (3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone?
The IUPAC name of (3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone (CID 163811658) is (3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone is [C-]#[N+]c1ccc2c(c1)Sc1ccccc1N2C(=O)c1ccc(C)cc1.
What is the InChIKey of (3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone?
The InChIKey is NQYOFNSZMGWDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2OS/c1-14-7-9-15(10-8-14)21(24)23-17-5-3-4-6-19(17)25-20-13-16(22-2)11-12-18(20)23/h3-13H,1H3.
What are the key properties of (3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone?
(3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone has a molecular weight of 342.42 g/mol, XLogP of 5.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isocyanophenothiazin-10-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 163811658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).