4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid

C18H15N5O2S2 — CID 88546418

IUPAC4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid
SMILESCCN(/C(=N/c1ccc(C(=O)O)cc1)NC#N)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C18H15N5O2S2/c1-2-23(13-7-8-14-15(9-13)27-18(26)22-14)17(20-10-19)21-12-5-3-11(4-6-12)16(24)25/h3-9H,2H2,1H3,(H,20,21)(H,22,26)(H,24,25)
InChIKeyZIPNVHDGIJCKHO-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.24
Rot. Bonds4

About 4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid

4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid (PubChem CID 88546418) has the molecular formula C18H15N5O2S2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid
PubChem CID88546418
Molecular FormulaC18H15N5O2S2
Molecular Weight397.49 g/mol
Exact Mass397.07
IUPAC Name4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid
SMILESCCN(/C(=N/c1ccc(C(=O)O)cc1)NC#N)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C18H15N5O2S2/c1-2-23(13-7-8-14-15(9-13)27-18(26)22-14)17(20-10-19)21-12-5-3-11(4-6-12)16(24)25/h3-9H,2H2,1H3,(H,20,21)(H,22,26)(H,24,25)
InChIKeyZIPNVHDGIJCKHO-UHFFFAOYSA-N
XLogP4.24
TPSA104.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate
CID 11189476
3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine
CID 11167200
2-cyano-3-hydroxy-5,5-dimethyl-N-propan-2-yl-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)hex-2-enamide
CID 67011470
1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
CID 91060813
3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
CID 141055348
4-[ethyl(propan-2-yl)amino]benzoic acid
CID 43265964
N-ethyl-4-(3-oxo-1,2-oxazol-5-yl)-N-(2-sulfanylidene-1H-[1,3]thiazolo[5,4-b]pyridin-5-yl)benzamide
CID 10222518
3H-1,3-benzothiazole-2-thione;propane-2-sulfonic acid
CID 88673041
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid
CID 169361128
3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
CID 142253914
4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 135837786
methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate
CID 142011406

Frequently Asked Questions

What is the IUPAC name of 4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid?
The IUPAC name of 4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid (CID 88546418) is 4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid is CCN(/C(=N/c1ccc(C(=O)O)cc1)NC#N)c1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid?
The InChIKey is ZIPNVHDGIJCKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S2/c1-2-23(13-7-8-14-15(9-13)27-18(26)22-14)17(20-10-19)21-12-5-3-11(4-6-12)16(24)25/h3-9H,2H2,1H3,(H,20,21)(H,22,26)(H,24,25).
What are the key properties of 4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid?
4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid has a molecular weight of 397.49 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid is sourced from PubChem (CID 88546418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).