(1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol

C16H14N4O2S2 — CID 40579547

IUPAC(1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol
SMILESNc1ccc2nc([C@@H](O)[C@H](O)c3nc4ccc(N)cc4s3)sc2c1
InChIInChI=1S/C16H14N4O2S2/c17-7-1-3-9-11(5-7)23-15(19-9)13(21)14(22)16-20-10-4-2-8(18)6-12(10)24-16/h1-6,13-14,21-22H,17-18H2/t13-,14-/m0/s1
InChIKeyYDSXKXMLRPERJQ-KBPBESRZSA-N
MW358.45 g/mol
LogP2.84
Rot. Bonds3

About (1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol

(1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol (PubChem CID 40579547) has the molecular formula C16H14N4O2S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is (1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol
PubChem CID40579547
Molecular FormulaC16H14N4O2S2
Molecular Weight358.45 g/mol
Exact Mass358.06
IUPAC Name(1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol
SMILESNc1ccc2nc([C@@H](O)[C@H](O)c3nc4ccc(N)cc4s3)sc2c1
InChIInChI=1S/C16H14N4O2S2/c17-7-1-3-9-11(5-7)23-15(19-9)13(21)14(22)16-20-10-4-2-8(18)6-12(10)24-16/h1-6,13-14,21-22H,17-18H2/t13-,14-/m0/s1
InChIKeyYDSXKXMLRPERJQ-KBPBESRZSA-N
XLogP2.84
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-amino-1,3-benzothiazol-2-yl)guanidine
CID 130005649
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxypropanamide
CID 43164972
(7-aminophenothiazin-3-ylidene)-dimethylazanium chloride
CID 13735
2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 4649602
2-propan-2-yl-1,3-benzothiazol-5-amine
CID 69263682
2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 3147179
2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazol-6-amine
CID 66201699
ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate
CID 171898169
2-(trifluoromethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61369334
2-propan-2-ylsulfinyl-1,3-benzothiazol-6-amine
CID 61367097
2-(4-chlorophenyl)-1,3-benzothiazol-6-amine
CID 4130152
2-(5-chloro-2-pyridinyl)-1,3-benzothiazol-6-amine
CID 66202869

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol?
The IUPAC name of (1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol (CID 40579547) is (1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol.
What is the SMILES notation for (1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol?
The canonical SMILES for (1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol is Nc1ccc2nc([C@@H](O)[C@H](O)c3nc4ccc(N)cc4s3)sc2c1.
What is the InChIKey of (1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol?
The InChIKey is YDSXKXMLRPERJQ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H14N4O2S2/c17-7-1-3-9-11(5-7)23-15(19-9)13(21)14(22)16-20-10-4-2-8(18)6-12(10)24-16/h1-6,13-14,21-22H,17-18H2/t13-,14-/m0/s1.
What are the key properties of (1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol?
(1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol has a molecular weight of 358.45 g/mol, XLogP of 2.84, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1,2-bis(6-amino-1,3-benzothiazol-2-yl)ethane-1,2-diol is sourced from PubChem (CID 40579547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).