(4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone

C16H13N3O3S — CID 22405064

IUPAC(4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(=S)Nc2ccccc21
InChIInChI=1S/C16H13N3O3S/c20-16(11-5-7-12(8-6-11)19(21)22)18-10-9-15(23)17-13-3-1-2-4-14(13)18/h1-8H,9-10H2,(H,17,23)
InChIKeyRLSZBBFUGNEFLH-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.38
Rot. Bonds2

About (4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone

(4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone (PubChem CID 22405064) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is (4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone
PubChem CID22405064
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name(4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(=S)Nc2ccccc21
InChIInChI=1S/C16H13N3O3S/c20-16(11-5-7-12(8-6-11)19(21)22)18-10-9-15(23)17-13-3-1-2-4-14(13)18/h1-8H,9-10H2,(H,17,23)
InChIKeyRLSZBBFUGNEFLH-UHFFFAOYSA-N
XLogP3.38
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
CID 139315410
4-nitrobenzoyl chloride;1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one;1,2,3,4-tetrahydro-1-benzazepin-5-one
CID 160715469
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid
CID 155205012
(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 130187500
1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46169377
1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
[4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
CID 19607772
1-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]-2-phenylethane-1,2-dione
CID 2445640
[5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone
CID 11688982

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of (4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone (CID 22405064) is (4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for (4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for (4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(=S)Nc2ccccc21.
What is the InChIKey of (4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is RLSZBBFUGNEFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-16(11-5-7-12(8-6-11)19(21)22)18-10-9-15(23)17-13-3-1-2-4-14(13)18/h1-8H,9-10H2,(H,17,23).
What are the key properties of (4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone?
(4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 327.37 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 22405064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).