CID 75202437

C15H12N5O2S2 — CID 75202437

IUPAC—
SMILESC/C(=N\NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C15H12N5O2S2/c1-9(10-4-2-3-5-10)18-19-14(23)17-15-16-12-7-6-11(20(21)22)8-13(12)24-15/h2-8H,1H3,(H2,16,17,19,23)/b18-9+
InChIKeyHUYGTTQBEXHPIF-GIJQJNRQSA-N
MW358.43 g/mol
LogP3.27
Rot. Bonds4

About CID 75202437

CID 75202437 (PubChem CID 75202437) has the molecular formula C15H12N5O2S2 and a molecular weight of 358.43 g/mol.

Molecular Properties

Compound NameCID 75202437
PubChem CID75202437
Molecular FormulaC15H12N5O2S2
Molecular Weight358.43 g/mol
Exact Mass358.04
IUPAC Name—
SMILESC/C(=N\NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C15H12N5O2S2/c1-9(10-4-2-3-5-10)18-19-14(23)17-15-16-12-7-6-11(20(21)22)8-13(12)24-15/h2-8H,1H3,(H2,16,17,19,23)/b18-9+
InChIKeyHUYGTTQBEXHPIF-GIJQJNRQSA-N
XLogP3.27
TPSA92.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 10293221
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
CID 10131914
1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 23549155
3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 22778621
3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19631609
1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea
CID 10270215
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082

Frequently Asked Questions

What is the IUPAC name of CID 75202437?
The IUPAC name of CID 75202437 (CID 75202437) is not available.
What is the SMILES notation for CID 75202437?
The canonical SMILES for CID 75202437 is C/C(=N\NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)[C]1[CH][CH][CH][CH]1.
What is the InChIKey of CID 75202437?
The InChIKey is HUYGTTQBEXHPIF-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H12N5O2S2/c1-9(10-4-2-3-5-10)18-19-14(23)17-15-16-12-7-6-11(20(21)22)8-13(12)24-15/h2-8H,1H3,(H2,16,17,19,23)/b18-9+.
What are the key properties of CID 75202437?
CID 75202437 has a molecular weight of 358.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 75202437 is sourced from PubChem (CID 75202437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).