(2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide

C18H10N6O3S — CID 6521847

IUPAC(2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide
SMILESN#C/C(=N/Nc1ccccc1[N+](=O)[O-])c1nc2sc3ccccc3c2c(=O)[nH]1
InChIInChI=1S/C18H10N6O3S/c19-9-12(23-22-11-6-2-3-7-13(11)24(26)27)16-20-17(25)15-10-5-1-4-8-14(10)28-18(15)21-16/h1-8,22H,(H,20,21,25)/b23-12-
InChIKeyGUHXLZMIFGDGSW-FMCGGJTJSA-N
MW390.38 g/mol
LogP3.39
Rot. Bonds4

About (2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide

(2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide (PubChem CID 6521847) has the molecular formula C18H10N6O3S and a molecular weight of 390.38 g/mol. Its IUPAC name is (2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide
PubChem CID6521847
Molecular FormulaC18H10N6O3S
Molecular Weight390.38 g/mol
Exact Mass390.05
IUPAC Name(2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide
SMILESN#C/C(=N/Nc1ccccc1[N+](=O)[O-])c1nc2sc3ccccc3c2c(=O)[nH]1
InChIInChI=1S/C18H10N6O3S/c19-9-12(23-22-11-6-2-3-7-13(11)24(26)27)16-20-17(25)15-10-5-1-4-8-14(10)28-18(15)21-16/h1-8,22H,(H,20,21,25)/b23-12-
InChIKeyGUHXLZMIFGDGSW-FMCGGJTJSA-N
XLogP3.39
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanehydrazide
CID 29408599
N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide
CID 4101473
3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 5108769
2-[C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5154259
(2E)-[(2-Nitrophenyl)hydrazono](4-oxo-3,4-dihydro[1]benzothieno[2,3-D]pyrimidin-2-YL)ethanenitrile
CID 6010214
(E)-3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 6272527
2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6285852
(2E,4E)-5-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)penta-2,4-dienenitrile
CID 7912496
(E)-3-(4-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 8147879
(E)-3-(2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 8147887
2-[(1E)-N-(4-nitrophenyl)-2-propynehydrazonoyl][1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 9609841
(Z)-3-(3-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 75409630

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide?
The IUPAC name of (2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide (CID 6521847) is (2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide.
What is the SMILES notation for (2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide?
The canonical SMILES for (2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide is N#C/C(=N/Nc1ccccc1[N+](=O)[O-])c1nc2sc3ccccc3c2c(=O)[nH]1.
What is the InChIKey of (2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide?
The InChIKey is GUHXLZMIFGDGSW-FMCGGJTJSA-N. The full InChI is InChI=1S/C18H10N6O3S/c19-9-12(23-22-11-6-2-3-7-13(11)24(26)27)16-20-17(25)15-10-5-1-4-8-14(10)28-18(15)21-16/h1-8,22H,(H,20,21,25)/b23-12-.
What are the key properties of (2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide?
(2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide has a molecular weight of 390.38 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide is sourced from PubChem (CID 6521847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).