2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine

C25H27N3O2S3 — CID 173357256

IUPAC2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine
SMILESNCc1ccccc1.NCc1ccccc1.O=C(S)CC(C(=O)S)c1nc2ccccc2s1
InChIInChI=1S/C11H9NO2S3.2C7H9N/c13-9(15)5-6(11(14)16)10-12-7-3-1-2-4-8(7)17-10;2*8-6-7-4-2-1-3-5-7/h1-4,6H,5H2,(H,13,15)(H,14,16);2*1-5H,6,8H2
InChIKeyBCHRLWFXWVXVQA-UHFFFAOYSA-N
MW497.71 g/mol
LogP4.97
Rot. Bonds6

About 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine

2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine (PubChem CID 173357256) has the molecular formula C25H27N3O2S3 and a molecular weight of 497.71 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine
PubChem CID173357256
Molecular FormulaC25H27N3O2S3
Molecular Weight497.71 g/mol
Exact Mass497.13
IUPAC Name2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine
SMILESNCc1ccccc1.NCc1ccccc1.O=C(S)CC(C(=O)S)c1nc2ccccc2s1
InChIInChI=1S/C11H9NO2S3.2C7H9N/c13-9(15)5-6(11(14)16)10-12-7-3-1-2-4-8(7)17-10;2*8-6-7-4-2-1-3-5-7/h1-4,6H,5H2,(H,13,15)(H,14,16);2*1-5H,6,8H2
InChIKeyBCHRLWFXWVXVQA-UHFFFAOYSA-N
XLogP4.97
TPSA99.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(2-methylpropan-1-amine)
CID 173357231
2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);bis(N,N-dibutylbutan-1-amine)
CID 173399201
2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid)
CID 54202090
calcium 2-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfidobutanoate
CID 18967026
2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid
CID 104572950
2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid)
CID 54385695
3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
CID 57106459
ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate
CID 88658515
2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-1-phenylpropan-1-one
CID 3956183
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
2-amino-1-(1,3-benzothiazol-2-yl)-3-phenylpropan-1-ol;hydrochloride
CID 22284169
3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide
CID 110879660

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine (CID 173357256) is 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine is NCc1ccccc1.NCc1ccccc1.O=C(S)CC(C(=O)S)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine?
The InChIKey is BCHRLWFXWVXVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S3.2C7H9N/c13-9(15)5-6(11(14)16)10-12-7-3-1-2-4-8(7)17-10;2*8-6-7-4-2-1-3-5-7/h1-4,6H,5H2,(H,13,15)(H,14,16);2*1-5H,6,8H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine?
2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine has a molecular weight of 497.71 g/mol, XLogP of 4.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)butanebis(thioic S-acid);phenylmethanamine is sourced from PubChem (CID 173357256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).