5-(4-methylphenyl)imino-2-(4-nitrophenyl)-1H-chromeno[4,3-e][1,4]thiazepin-6-one

C25H17N3O4S — CID 170838449

IUPAC5-(4-methylphenyl)imino-2-(4-nitrophenyl)-1H-chromeno[4,3-e][1,4]thiazepin-6-one
SMILESCc1ccc(/N=C2\SC=C(c3ccc([N+](=O)[O-])cc3)Nc3c2c(=O)oc2ccccc32)cc1
InChIInChI=1S/C25H17N3O4S/c1-15-6-10-17(11-7-15)26-24-22-23(19-4-2-3-5-21(19)32-25(22)29)27-20(14-33-24)16-8-12-18(13-9-16)28(30)31/h2-14,27H,1H3/b26-24-
InChIKeyZKZPFTGQCDSGAD-LCUIJRPUSA-N
MW455.50 g/mol
LogP6.25
Rot. Bonds3

About 5-(4-methylphenyl)imino-2-(4-nitrophenyl)-1H-chromeno[4,3-e][1,4]thiazepin-6-one

5-(4-methylphenyl)imino-2-(4-nitrophenyl)-1H-chromeno[4,3-e][1,4]thiazepin-6-one (PubChem CID 170838449) has the molecular formula C25H17N3O4S and a molecular weight of 455.50 g/mol. Its IUPAC name is 5-(4-methylphenyl)imino-2-(4-nitrophenyl)-1H-chromeno[4,3-e][1,4]thiazepin-6-one.

Molecular Properties

Compound Name5-(4-methylphenyl)imino-2-(4-nitrophenyl)-1H-chromeno[4,3-e][1,4]thiazepin-6-one
PubChem CID170838449
Molecular FormulaC25H17N3O4S
Molecular Weight455.50 g/mol
Exact Mass455.09
IUPAC Name5-(4-methylphenyl)imino-2-(4-nitrophenyl)-1H-chromeno[4,3-e][1,4]thiazepin-6-one
SMILESCc1ccc(/N=C2\SC=C(c3ccc([N+](=O)[O-])cc3)Nc3c2c(=O)oc2ccccc32)cc1
InChIInChI=1S/C25H17N3O4S/c1-15-6-10-17(11-7-15)26-24-22-23(19-4-2-3-5-21(19)32-25(22)29)27-20(14-33-24)16-8-12-18(13-9-16)28(30)31/h2-14,27H,1H3/b26-24-
InChIKeyZKZPFTGQCDSGAD-LCUIJRPUSA-N
XLogP6.25
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
2-(4-nitrophenyl)chromen-4-one
CID 622510
4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one
CID 177149503
3-(4-nitrophenyl)-1,4-benzoxazin-2-one
CID 139215522
3-(4-isothiocyanatophenyl)-4-methylchromen-2-one
CID 87408867
4-hydroxy-3-[7-(4-nitrophenyl)-1,2-dihydropyrrolo[2,3-g]indazol-8-yl]chromen-2-one
CID 175430641
2-butyl-3-(4-nitrophenyl)furo[3,2-c]chromen-4-one
CID 44541529
(4-nitrophenyl)-phenyldiazene
CID 17222
1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
CID 136768349
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
2-[4-[(4-nitrophenyl)methylideneamino]phenyl]chromen-4-one
CID 10044638
(4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 14528183

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)imino-2-(4-nitrophenyl)-1H-chromeno[4,3-e][1,4]thiazepin-6-one?
The IUPAC name of 5-(4-methylphenyl)imino-2-(4-nitrophenyl)-1H-chromeno[4,3-e][1,4]thiazepin-6-one (CID 170838449) is 5-(4-methylphenyl)imino-2-(4-nitrophenyl)-1H-chromeno[4,3-e][1,4]thiazepin-6-one.
What is the SMILES notation for 5-(4-methylphenyl)imino-2-(4-nitrophenyl)-1H-chromeno[4,3-e][1,4]thiazepin-6-one?
The canonical SMILES for 5-(4-methylphenyl)imino-2-(4-nitrophenyl)-1H-chromeno[4,3-e][1,4]thiazepin-6-one is Cc1ccc(/N=C2\SC=C(c3ccc([N+](=O)[O-])cc3)Nc3c2c(=O)oc2ccccc32)cc1.
What is the InChIKey of 5-(4-methylphenyl)imino-2-(4-nitrophenyl)-1H-chromeno[4,3-e][1,4]thiazepin-6-one?
The InChIKey is ZKZPFTGQCDSGAD-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H17N3O4S/c1-15-6-10-17(11-7-15)26-24-22-23(19-4-2-3-5-21(19)32-25(22)29)27-20(14-33-24)16-8-12-18(13-9-16)28(30)31/h2-14,27H,1H3/b26-24-.
What are the key properties of 5-(4-methylphenyl)imino-2-(4-nitrophenyl)-1H-chromeno[4,3-e][1,4]thiazepin-6-one?
5-(4-methylphenyl)imino-2-(4-nitrophenyl)-1H-chromeno[4,3-e][1,4]thiazepin-6-one has a molecular weight of 455.50 g/mol, XLogP of 6.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)imino-2-(4-nitrophenyl)-1H-chromeno[4,3-e][1,4]thiazepin-6-one is sourced from PubChem (CID 170838449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).