N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanehydrazide

C20H18F3N5O4S — CID 29408599

IUPACN'-[2-nitro-4-(trifluoromethyl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanehydrazide
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18F3N5O4S/c21-20(22,23)10-5-6-12(13(9-10)28(31)32)26-27-16(29)8-7-15-24-18(30)17-11-3-1-2-4-14(11)33-19(17)25-15/h5-6,9,26H,1-4,7-8H2,(H,27,29)(H,24,25,30)
InChIKeyHAFPTPDCJMSTQI-UHFFFAOYSA-N
MW481.46 g/mol
LogP3.87
Rot. Bonds6

About N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanehydrazide

N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanehydrazide (PubChem CID 29408599) has the molecular formula C20H18F3N5O4S and a molecular weight of 481.46 g/mol. Its IUPAC name is N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanehydrazide.

Molecular Properties

Compound NameN'-[2-nitro-4-(trifluoromethyl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanehydrazide
PubChem CID29408599
Molecular FormulaC20H18F3N5O4S
Molecular Weight481.46 g/mol
Exact Mass481.10
IUPAC NameN'-[2-nitro-4-(trifluoromethyl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanehydrazide
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18F3N5O4S/c21-20(22,23)10-5-6-12(13(9-10)28(31)32)26-27-16(29)8-7-15-24-18(30)17-11-3-1-2-4-14(11)33-19(17)25-15/h5-6,9,26H,1-4,7-8H2,(H,27,29)(H,24,25,30)
InChIKeyHAFPTPDCJMSTQI-UHFFFAOYSA-N
XLogP3.87
TPSA130.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanehydrazide?
The IUPAC name of 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) is N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanehydrazide.
What is the SMILES notation for N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanehydrazide?
The canonical SMILES for N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanehydrazide is O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanehydrazide?
The InChIKey is HAFPTPDCJMSTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O4S/c21-20(22,23)10-5-6-12(13(9-10)28(31)32)26-27-16(29)8-7-15-24-18(30)17-11-3-1-2-4-14(11)33-19(17)25-15/h5-6,9,26H,1-4,7-8H2,(H,27,29)(H,24,25,30).
What are the key properties of N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanehydrazide?
N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanehydrazide has a molecular weight of 481.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanehydrazide is sourced from PubChem (CID 29408599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).