1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid

C10H10N2O2S3 — CID 88817517

IUPAC1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid
SMILESCCSSN(C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C10H10N2O2S3/c1-2-15-17-12(10(13)14)9-11-7-5-3-4-6-8(7)16-9/h3-6H,2H2,1H3,(H,13,14)
InChIKeyJRYMWFFTLDHNPT-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.10
Rot. Bonds4

About 1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid

1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid (PubChem CID 88817517) has the molecular formula C10H10N2O2S3 and a molecular weight of 286.40 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid
PubChem CID88817517
Molecular FormulaC10H10N2O2S3
Molecular Weight286.40 g/mol
Exact Mass285.99
IUPAC Name1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid
SMILESCCSSN(C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C10H10N2O2S3/c1-2-15-17-12(10(13)14)9-11-7-5-3-4-6-8(7)16-9/h3-6H,2H2,1H3,(H,13,14)
InChIKeyJRYMWFFTLDHNPT-UHFFFAOYSA-N
XLogP4.10
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-iodo-N-methylbenzamide
CID 34247695
1,3-benzothiazole-2-carbonyl(propyl)carbamic acid
CID 71072086
2-[1,3-benzothiazol-2-yl(methyl)amino]-N,N-dipropylacetamide
CID 90605326
methyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
CID 62006139
3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid
CID 60829716
N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine
CID 176587430
methyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate
CID 804828
N-(1,3-benzothiazol-2-yl)-N-(benzylideneamino)acetamide
CID 7543215
ethyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
CID 62004564
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]butanamide
CID 7577310
trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide
CID 34248200
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide
CID 34256508

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid?
The IUPAC name of 1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid (CID 88817517) is 1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid.
What is the SMILES notation for 1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid?
The canonical SMILES for 1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid is CCSSN(C(=O)O)c1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid?
The InChIKey is JRYMWFFTLDHNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S3/c1-2-15-17-12(10(13)14)9-11-7-5-3-4-6-8(7)16-9/h3-6H,2H2,1H3,(H,13,14).
What are the key properties of 1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid?
1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid has a molecular weight of 286.40 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid is sourced from PubChem (CID 88817517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).