1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid

C16H12N2O3S3 — CID 19698753

IUPAC1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid
SMILESN#CSCSc1nc2ccccc2s1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C9H6N2S3.C7H6O3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9;8-6-3-1-5(2-4-6)7(9)10/h1-4H,6H2;1-4,8H,(H,9,10)
InChIKeyNWRLEICIDXQRAI-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.65
Rot. Bonds4

About 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid

1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid (PubChem CID 19698753) has the molecular formula C16H12N2O3S3 and a molecular weight of 376.48 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid
PubChem CID19698753
Molecular FormulaC16H12N2O3S3
Molecular Weight376.48 g/mol
Exact Mass376.00
IUPAC Name1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid
SMILESN#CSCSc1nc2ccccc2s1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C9H6N2S3.C7H6O3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9;8-6-3-1-5(2-4-6)7(9)10/h1-4H,6H2;1-4,8H,(H,9,10)
InChIKeyNWRLEICIDXQRAI-UHFFFAOYSA-N
XLogP4.65
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
3-[3-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxypropyl]-4-hydroxybenzoic acid
CID 57011951
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108
4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 5435376
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162
2-(isocyanatomethylsulfanyl)-1,3-benzothiazole
CID 13168236
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide
CID 89019397
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 742353
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N'-[3-(4-cyanophenyl)propanoyl]benzohydrazide
CID 25393773
[1,3-benzothiazol-2-yl(dithiocyanato)methyl]sulfanylmethyl thiocyanate
CID 121295178

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid?
The IUPAC name of 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid (CID 19698753) is 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid.
What is the SMILES notation for 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid?
The canonical SMILES for 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid is N#CSCSc1nc2ccccc2s1.O=C(O)c1ccc(O)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid?
The InChIKey is NWRLEICIDXQRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S3.C7H6O3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9;8-6-3-1-5(2-4-6)7(9)10/h1-4H,6H2;1-4,8H,(H,9,10).
What are the key properties of 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid?
1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid has a molecular weight of 376.48 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate;4-hydroxybenzoic acid is sourced from PubChem (CID 19698753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).