2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol

C16H12ClN3OS — CID 138714057

IUPAC2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
SMILESNc1nc2c(O)cc(C#CCNc3cccc(Cl)c3)cc2s1
InChIInChI=1S/C16H12ClN3OS/c17-11-4-1-5-12(9-11)19-6-2-3-10-7-13(21)15-14(8-10)22-16(18)20-15/h1,4-5,7-9,19,21H,6H2,(H2,18,20)
InChIKeyRDCUKYWFNMVLFG-UHFFFAOYSA-N
MW329.81 g/mol
LogP3.70
Rot. Bonds2

About 2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol

2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol (PubChem CID 138714057) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is 2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
PubChem CID138714057
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC Name2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol
SMILESNc1nc2c(O)cc(C#CCNc3cccc(Cl)c3)cc2s1
InChIInChI=1S/C16H12ClN3OS/c17-11-4-1-5-12(9-11)19-6-2-3-10-7-13(21)15-14(8-10)22-16(18)20-15/h1,4-5,7-9,19,21H,6H2,(H2,18,20)
InChIKeyRDCUKYWFNMVLFG-UHFFFAOYSA-N
XLogP3.70
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-(2-amino-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]-2-cyclopentylacetamide
CID 138714144
N-[[3-[3-(2-amino-5-fluoro-4-hydroxy-1,3-benzothiazol-6-yl)prop-2-ynylamino]phenyl]methyl]prop-2-ynamide
CID 138714031
6-(4-aminobut-1-ynyl)-2-methyl-1,3-benzothiazol-4-ol
CID 165011669
N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide
CID 164981350
N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
CID 60671297
N-[4-[[2-amino-4-(3-chlorophenyl)-1,3-benzothiazol-6-yl]methyl]phenyl]hydroxylamine
CID 143810401
N-[3-[3-(4-chlorophenyl)prop-2-ynylamino]phenyl]-2-methoxyacetamide
CID 84586430
2-amino-6-tert-butylsulfanyl-1,3-benzothiazol-4-ol
CID 138714038
2-[(3-chloroanilino)methyl]quinolin-8-ol
CID 20930675
1-N-(3-chlorophenyl)-2-methylpropane-1,2-diamine;hydrochloride
CID 156589611
N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline
CID 176780213
methyl 2-amino-4-hydroxy-1,3-benzothiazole-6-carboxylate
CID 131616510

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol?
The IUPAC name of 2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol (CID 138714057) is 2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol is Nc1nc2c(O)cc(C#CCNc3cccc(Cl)c3)cc2s1.
What is the InChIKey of 2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol?
The InChIKey is RDCUKYWFNMVLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c17-11-4-1-5-12(9-11)19-6-2-3-10-7-13(21)15-14(8-10)22-16(18)20-15/h1,4-5,7-9,19,21H,6H2,(H2,18,20).
What are the key properties of 2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol?
2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol has a molecular weight of 329.81 g/mol, XLogP of 3.70, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-(3-chloroanilino)prop-1-ynyl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 138714057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).