CID 166555407

C7H7N3O2S3 — CID 166555407

IUPAC—
SMILESNc1nc2ccc([N+](=O)[O-])cc2s1.SS
InChIInChI=1S/C7H5N3O2S.H2S2/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7;1-2/h1-3H,(H2,8,9);1-2H
InChIKeyRRRSXXMVSBSPIZ-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.55
Rot. Bonds1

About CID 166555407

CID 166555407 (PubChem CID 166555407) has the molecular formula C7H7N3O2S3 and a molecular weight of 261.35 g/mol.

Molecular Properties

Compound NameCID 166555407
PubChem CID166555407
Molecular FormulaC7H7N3O2S3
Molecular Weight261.35 g/mol
Exact Mass260.97
IUPAC Name—
SMILESNc1nc2ccc([N+](=O)[O-])cc2s1.SS
InChIInChI=1S/C7H5N3O2S.H2S2/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7;1-2/h1-3H,(H2,8,9);1-2H
InChIKeyRRRSXXMVSBSPIZ-UHFFFAOYSA-N
XLogP2.55
TPSA82.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(4-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 110451284
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
sodium 6-nitro-1,3-benzothiazole-2-carboxylate
CID 141165139
2-(1-chloroethyl)-6-nitro-1,3-benzothiazole
CID 119093085
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
CID 71522068
2-amino-1,3-benzothiazole-6-sulfonyl fluoride
CID 130156167
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
2-diphenylphosphoryl-6-nitro-1,3-benzothiazole
CID 162407002

Frequently Asked Questions

What is the IUPAC name of CID 166555407?
The IUPAC name of CID 166555407 (CID 166555407) is not available.
What is the SMILES notation for CID 166555407?
The canonical SMILES for CID 166555407 is Nc1nc2ccc([N+](=O)[O-])cc2s1.SS.
What is the InChIKey of CID 166555407?
The InChIKey is RRRSXXMVSBSPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2S.H2S2/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7;1-2/h1-3H,(H2,8,9);1-2H.
What are the key properties of CID 166555407?
CID 166555407 has a molecular weight of 261.35 g/mol, XLogP of 2.55, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166555407 is sourced from PubChem (CID 166555407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).