2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid)

C18H16N2O2S3 — CID 54202090

IUPAC2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid)
SMILESO=C(S)CC(C(=O)S)c1nc2c(NCc3ccccc3)cccc2s1
InChIInChI=1S/C18H16N2O2S3/c21-15(23)9-12(18(22)24)17-20-16-13(7-4-8-14(16)25-17)19-10-11-5-2-1-3-6-11/h1-8,12,19H,9-10H2,(H,21,23)(H,22,24)
InChIKeyPPYYNXNKDKTHER-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.29
Rot. Bonds7

About 2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid)

2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid) (PubChem CID 54202090) has the molecular formula C18H16N2O2S3 and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid).

Molecular Properties

Compound Name2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid)
PubChem CID54202090
Molecular FormulaC18H16N2O2S3
Molecular Weight388.54 g/mol
Exact Mass388.04
IUPAC Name2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid)
SMILESO=C(S)CC(C(=O)S)c1nc2c(NCc3ccccc3)cccc2s1
InChIInChI=1S/C18H16N2O2S3/c21-15(23)9-12(18(22)24)17-20-16-13(7-4-8-14(16)25-17)19-10-11-5-2-1-3-6-11/h1-8,12,19H,9-10H2,(H,21,23)(H,22,24)
InChIKeyPPYYNXNKDKTHER-UHFFFAOYSA-N
XLogP4.29
TPSA59.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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);phenylmethanamine
CID 173357256
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
3-(7-anilino-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
CID 57106459
2-(6-cyclohexyl-1,3-benzothiazol-2-yl)butanebis(thioic S-acid)
CID 54385695
3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid
CID 174953023
3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide
CID 110879660
2-[3-(benzylamino)-2-methylphenyl]propanoic acid
CID 19764564
2-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)propanoic acid
CID 104572950
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
8-(benzylamino)quinoline-5-carboxamide
CID 58516198
1-[2-(benzylamino)phenyl]-3-phenylpropan-2-one
CID 157431999

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid)?
The IUPAC name of 2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid) (CID 54202090) is 2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid).
What is the SMILES notation for 2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid)?
The canonical SMILES for 2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid) is O=C(S)CC(C(=O)S)c1nc2c(NCc3ccccc3)cccc2s1.
What is the InChIKey of 2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid)?
The InChIKey is PPYYNXNKDKTHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S3/c21-15(23)9-12(18(22)24)17-20-16-13(7-4-8-14(16)25-17)19-10-11-5-2-1-3-6-11/h1-8,12,19H,9-10H2,(H,21,23)(H,22,24).
What are the key properties of 2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid)?
2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid) has a molecular weight of 388.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylamino)-1,3-benzothiazol-2-yl]butanebis(thioic S-acid) is sourced from PubChem (CID 54202090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).