CID 170854368

C18H13N5NaO6S2 — CID 170854368

IUPAC—
SMILESCc1ccc2nc(-c3ccc(/N=N/C4C(=O)NC(=O)NC4=O)c(S(=O)(=O)O)c3)sc2c1.[Na]
InChIInChI=1S/C18H13N5O6S2.Na/c1-8-2-4-10-12(6-8)30-17(19-10)9-3-5-11(13(7-9)31(27,28)29)22-23-14-15(24)20-18(26)21-16(14)25;/h2-7,14H,1H3,(H,27,28,29)(H2,20,21,24,25,26);/b23-22+;
InChIKeyVBYCKGUFEUZPSN-PGCQSHBKSA-N
MW482.46 g/mol
LogP1.96
Rot. Bonds4

About CID 170854368

CID 170854368 (PubChem CID 170854368) has the molecular formula C18H13N5NaO6S2 and a molecular weight of 482.46 g/mol.

Molecular Properties

Compound NameCID 170854368
PubChem CID170854368
Molecular FormulaC18H13N5NaO6S2
Molecular Weight482.46 g/mol
Exact Mass482.02
IUPAC Name—
SMILESCc1ccc2nc(-c3ccc(/N=N/C4C(=O)NC(=O)NC4=O)c(S(=O)(=O)O)c3)sc2c1.[Na]
InChIInChI=1S/C18H13N5O6S2.Na/c1-8-2-4-10-12(6-8)30-17(19-10)9-3-5-11(13(7-9)31(27,28)29)22-23-14-15(24)20-18(26)21-16(14)25;/h2-7,14H,1H3,(H,27,28,29)(H2,20,21,24,25,26);/b23-22+;
InChIKeyVBYCKGUFEUZPSN-PGCQSHBKSA-N
XLogP1.96
TPSA167.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate
CID 56843173
5-(6-methyl-1,3-benzothiazol-2-yl)-1H-indole-2,3-dione
CID 16794953
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
[6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium
CID 163575898
N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide
CID 164804574
disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate
CID 136632963
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
sodium 4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]benzenesulfonate
CID 58342191
sodium 6-methyl-2-[2-[4-[[4-[6-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 54599295
sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165415555
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586875

Frequently Asked Questions

What is the IUPAC name of CID 170854368?
The IUPAC name of CID 170854368 (CID 170854368) is not available.
What is the SMILES notation for CID 170854368?
The canonical SMILES for CID 170854368 is Cc1ccc2nc(-c3ccc(/N=N/C4C(=O)NC(=O)NC4=O)c(S(=O)(=O)O)c3)sc2c1.[Na].
What is the InChIKey of CID 170854368?
The InChIKey is VBYCKGUFEUZPSN-PGCQSHBKSA-N. The full InChI is InChI=1S/C18H13N5O6S2.Na/c1-8-2-4-10-12(6-8)30-17(19-10)9-3-5-11(13(7-9)31(27,28)29)22-23-14-15(24)20-18(26)21-16(14)25;/h2-7,14H,1H3,(H,27,28,29)(H2,20,21,24,25,26);/b23-22+;.
What are the key properties of CID 170854368?
CID 170854368 has a molecular weight of 482.46 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170854368 is sourced from PubChem (CID 170854368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).