6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C30H26N6O4S — CID 23800076

IUPAC6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCN1C(=CC=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2ccccc2[N+](=O)[O-])C(C)(C)c2ccccc21
InChIInChI=1S/C30H26N6O4S/c1-30(2)20-8-4-6-10-23(20)34(3)27(30)14-15-31-35-25(19-12-13-26-22(16-19)32-28(37)17-40-26)18-41-29(35)33-21-9-5-7-11-24(21)36(38)39/h4-16,18H,17H2,1-3H3,(H,32,37)/b27-14?,31-15?,33-29-
InChIKeyLVTVFRVNRHSRSI-NZCWIIDLSA-N
MW566.64 g/mol
LogP5.83
Rot. Bonds5

About 6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23800076) has the molecular formula C30H26N6O4S and a molecular weight of 566.64 g/mol. Its IUPAC name is 6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23800076
Molecular FormulaC30H26N6O4S
Molecular Weight566.64 g/mol
Exact Mass566.17
IUPAC Name6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCN1C(=CC=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2ccccc2[N+](=O)[O-])C(C)(C)c2ccccc21
InChIInChI=1S/C30H26N6O4S/c1-30(2)20-8-4-6-10-23(20)34(3)27(30)14-15-31-35-25(19-12-13-26-22(16-19)32-28(37)17-40-26)18-41-29(35)33-21-9-5-7-11-24(21)36(38)39/h4-16,18H,17H2,1-3H3,(H,32,37)/b27-14?,31-15?,33-29-
InChIKeyLVTVFRVNRHSRSI-NZCWIIDLSA-N
XLogP5.83
TPSA114.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23800076) is 6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CN1C(=CC=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2ccccc2[N+](=O)[O-])C(C)(C)c2ccccc21.
What is the InChIKey of 6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LVTVFRVNRHSRSI-NZCWIIDLSA-N. The full InChI is InChI=1S/C30H26N6O4S/c1-30(2)20-8-4-6-10-23(20)34(3)27(30)14-15-31-35-25(19-12-13-26-22(16-19)32-28(37)17-40-26)18-41-29(35)33-21-9-5-7-11-24(21)36(38)39/h4-16,18H,17H2,1-3H3,(H,32,37)/b27-14?,31-15?,33-29-.
What are the key properties of 6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 566.64 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-nitrophenyl)imino-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23800076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).