4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol

C15H13ClN2OS2 — CID 43682810

IUPAC4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
SMILESCSc1nc2ccc(NCc3cc(Cl)ccc3O)cc2s1
InChIInChI=1S/C15H13ClN2OS2/c1-20-15-18-12-4-3-11(7-14(12)21-15)17-8-9-6-10(16)2-5-13(9)19/h2-7,17,19H,8H2,1H3
InChIKeyHHIDYSDHAIGMGW-UHFFFAOYSA-N
MW336.87 g/mol
LogP4.99
Rot. Bonds4

About 4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol

4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol (PubChem CID 43682810) has the molecular formula C15H13ClN2OS2 and a molecular weight of 336.87 g/mol. Its IUPAC name is 4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
PubChem CID43682810
Molecular FormulaC15H13ClN2OS2
Molecular Weight336.87 g/mol
Exact Mass336.02
IUPAC Name4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
SMILESCSc1nc2ccc(NCc3cc(Cl)ccc3O)cc2s1
InChIInChI=1S/C15H13ClN2OS2/c1-20-15-18-12-4-3-11(7-14(12)21-15)17-8-9-6-10(16)2-5-13(9)19/h2-7,17,19H,8H2,1H3
InChIKeyHHIDYSDHAIGMGW-UHFFFAOYSA-N
XLogP4.99
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol with MolForge

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Related Compounds

2-fluoro-4-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
CID 107685421
N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 60788689
N-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682750
N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 114841659
N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682780
N-[(5-ethylfuran-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 63426862
2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine
CID 43228519
N-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43230170
N-[(1-methylimidazol-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 55024478
2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine
CID 103087444
N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 55233662
3,5-dichloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 43952428

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol (CID 43682810) is 4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol is CSc1nc2ccc(NCc3cc(Cl)ccc3O)cc2s1.
What is the InChIKey of 4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol?
The InChIKey is HHIDYSDHAIGMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS2/c1-20-15-18-12-4-3-11(7-14(12)21-15)17-8-9-6-10(16)2-5-13(9)19/h2-7,17,19H,8H2,1H3.
What are the key properties of 4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol?
4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol has a molecular weight of 336.87 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol is sourced from PubChem (CID 43682810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).