2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol

C14H15N3OS2 — CID 106434522

IUPAC2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol
SMILESCc1nc2cc(NCC(O)c3ccsc3)c(N)cc2s1
InChIInChI=1S/C14H15N3OS2/c1-8-17-12-5-11(10(15)4-14(12)20-8)16-6-13(18)9-2-3-19-7-9/h2-5,7,13,16,18H,6,15H2,1H3
InChIKeyMSZKJPZIZBAENB-UHFFFAOYSA-N
MW305.43 g/mol
LogP3.39
Rot. Bonds4

About 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol

2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol (PubChem CID 106434522) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol.

Molecular Properties

Compound Name2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol
PubChem CID106434522
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol
SMILESCc1nc2cc(NCC(O)c3ccsc3)c(N)cc2s1
InChIInChI=1S/C14H15N3OS2/c1-8-17-12-5-11(10(15)4-14(12)20-8)16-6-13(18)9-2-3-19-7-9/h2-5,7,13,16,18H,6,15H2,1H3
InChIKeyMSZKJPZIZBAENB-UHFFFAOYSA-N
XLogP3.39
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol
CID 113495522
2-[(5-amino-6-methyl-2-pyridinyl)amino]-1-thiophen-3-ylethanol
CID 114188456
5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 107819793
2-(2-amino-5-ethoxy-4-fluoroanilino)-1-thiophen-3-ylethanol
CID 106434546
methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate
CID 43450468
2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine
CID 63002321
2-methyl-5-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-5,6-diamine
CID 43450475
2-[[6-(ethylamino)pyrimidin-4-yl]amino]-1-thiophen-3-ylethanol
CID 114188665
2-[[6-(methylamino)pyrimidin-4-yl]amino]-1-thiophen-3-ylethanol
CID 114188663
2-methyl-6-nitro-N-(1-thiophen-3-ylethyl)-1,3-benzothiazol-5-amine
CID 62840866
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-1-thiophen-3-ylethanol
CID 103685180
2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine
CID 115515261

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol?
The IUPAC name of 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol (CID 106434522) is 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol.
What is the SMILES notation for 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol?
The canonical SMILES for 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol is Cc1nc2cc(NCC(O)c3ccsc3)c(N)cc2s1.
What is the InChIKey of 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol?
The InChIKey is MSZKJPZIZBAENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS2/c1-8-17-12-5-11(10(15)4-14(12)20-8)16-6-13(18)9-2-3-19-7-9/h2-5,7,13,16,18H,6,15H2,1H3.
What are the key properties of 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol?
2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol has a molecular weight of 305.43 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-1-thiophen-3-ylethanol is sourced from PubChem (CID 106434522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).