CID 135972894

C12H7N3NaO3S2 — CID 135972894

IUPAC—
SMILESO=C(O)c1cnc(/N=N/c2sc3ccccc3c2O)s1.[Na]
InChIInChI=1S/C12H7N3O3S2.Na/c16-9-6-3-1-2-4-7(6)19-10(9)14-15-12-13-5-8(20-12)11(17)18;/h1-5,16H,(H,17,18);/b15-14+;
InChIKeyDOBKOPQGICHXKC-WPDLWGESSA-N
MW328.33 g/mol
LogP3.80
Rot. Bonds3

About CID 135972894

CID 135972894 (PubChem CID 135972894) has the molecular formula C12H7N3NaO3S2 and a molecular weight of 328.33 g/mol.

Molecular Properties

Compound NameCID 135972894
PubChem CID135972894
Molecular FormulaC12H7N3NaO3S2
Molecular Weight328.33 g/mol
Exact Mass327.98
IUPAC Name—
SMILESO=C(O)c1cnc(/N=N/c2sc3ccccc3c2O)s1.[Na]
InChIInChI=1S/C12H7N3O3S2.Na/c16-9-6-3-1-2-4-7(6)19-10(9)14-15-12-13-5-8(20-12)11(17)18;/h1-5,16H,(H,17,18);/b15-14+;
InChIKeyDOBKOPQGICHXKC-WPDLWGESSA-N
XLogP3.80
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboxylic acid
CID 137036922
4-chloro-3-[(3-hydroxy-1-benzothiophen-2-yl)diazenyl]benzoic acid
CID 4764250
2-[(4-methylphenyl)diazenyl]-1-benzothiophen-3-ol
CID 916163
2-phenyldiazenylthieno[2,3-b]pyridin-3-ol
CID 137227991
2-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]-1,3-thiazole-5-carboximidamide
CID 135972868
2-phenylsulfanyl-1,3-thiazole-5-carboxylic acid
CID 22350426
2-quinolin-4-yl-1,3-thiazole-5-carboxylic acid
CID 63867793
4-hydroxy-1-benzothiophene-2-carboxylic acid
CID 84665318
2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid
CID 80572360
3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate
CID 159047160
2-(2-aminoanilino)-1,3-thiazole-5-carboxylic acid
CID 87396018
2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571494

Frequently Asked Questions

What is the IUPAC name of CID 135972894?
The IUPAC name of CID 135972894 (CID 135972894) is not available.
What is the SMILES notation for CID 135972894?
The canonical SMILES for CID 135972894 is O=C(O)c1cnc(/N=N/c2sc3ccccc3c2O)s1.[Na].
What is the InChIKey of CID 135972894?
The InChIKey is DOBKOPQGICHXKC-WPDLWGESSA-N. The full InChI is InChI=1S/C12H7N3O3S2.Na/c16-9-6-3-1-2-4-7(6)19-10(9)14-15-12-13-5-8(20-12)11(17)18;/h1-5,16H,(H,17,18);/b15-14+;.
What are the key properties of CID 135972894?
CID 135972894 has a molecular weight of 328.33 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135972894 is sourced from PubChem (CID 135972894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).