2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H11N5O3S — CID 6285852

IUPAC2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC#C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1nc2sc3ccccc3c2c(=O)[nH]1
InChIInChI=1S/C19H11N5O3S/c1-2-14(23-22-11-7-9-12(10-8-11)24(26)27)17-20-18(25)16-13-5-3-4-6-15(13)28-19(16)21-17/h1,3-10,22H,(H,20,21,25)/b23-14-
InChIKeyBXFNEDHPAAVTNC-UCQKPKSFSA-N
MW389.40 g/mol
LogP3.50
Rot. Bonds4

About 2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 6285852) has the molecular formula C19H11N5O3S and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID6285852
Molecular FormulaC19H11N5O3S
Molecular Weight389.40 g/mol
Exact Mass389.06
IUPAC Name2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC#C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1nc2sc3ccccc3c2c(=O)[nH]1
InChIInChI=1S/C19H11N5O3S/c1-2-14(23-22-11-7-9-12(10-8-11)24(26)27)17-20-18(25)16-13-5-3-4-6-15(13)28-19(16)21-17/h1,3-10,22H,(H,20,21,25)/b23-14-
InChIKeyBXFNEDHPAAVTNC-UCQKPKSFSA-N
XLogP3.50
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide
CID 6521847
3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4667584
(1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide
CID 12706509
2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697078
4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616
(E)-N-(4-nitrophenyl)benzenecarbohydrazonoyl chloride
CID 5360802
2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile
CID 166634282
N-[(E)-1-benzothiophen-3-ylmethylideneamino]-4-nitroaniline
CID 56693529
N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline
CID 2749306
4-nitro-N-[(Z)-[nitro(phenyl)methylidene]amino]aniline
CID 12706501
2-[(2Z)-2-benzylidenehydrazinyl]-6-nitro-1,3-benzothiazin-4-one
CID 6043126
2-nitrothioxanthen-9-one
CID 12754955

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 6285852) is 2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C#C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1nc2sc3ccccc3c2c(=O)[nH]1.
What is the InChIKey of 2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is BXFNEDHPAAVTNC-UCQKPKSFSA-N. The full InChI is InChI=1S/C19H11N5O3S/c1-2-14(23-22-11-7-9-12(10-8-11)24(26)27)17-20-18(25)16-13-5-3-4-6-15(13)28-19(16)21-17/h1,3-10,22H,(H,20,21,25)/b23-14-.
What are the key properties of 2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 389.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6285852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).