2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

C17H22N2OS — CID 64978118

IUPAC2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESCCCCN(c1ccccc1)c1nc2c(s1)CCCC2O
InChIInChI=1S/C17H22N2OS/c1-2-3-12-19(13-8-5-4-6-9-13)17-18-16-14(20)10-7-11-15(16)21-17/h4-6,8-9,14,20H,2-3,7,10-12H2,1H3
InChIKeyWZEFTHJJPIIECQ-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.45
Rot. Bonds5

About 2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol

2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (PubChem CID 64978118) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
PubChem CID64978118
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESCCCCN(c1ccccc1)c1nc2c(s1)CCCC2O
InChIInChI=1S/C17H22N2OS/c1-2-3-12-19(13-8-5-4-6-9-13)17-18-16-14(20)10-7-11-15(16)21-17/h4-6,8-9,14,20H,2-3,7,10-12H2,1H3
InChIKeyWZEFTHJJPIIECQ-UHFFFAOYSA-N
XLogP4.45
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The IUPAC name of 2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (CID 64978118) is 2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is CCCCN(c1ccccc1)c1nc2c(s1)CCCC2O.
What is the InChIKey of 2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The InChIKey is WZEFTHJJPIIECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-2-3-12-19(13-8-5-4-6-9-13)17-18-16-14(20)10-7-11-15(16)21-17/h4-6,8-9,14,20H,2-3,7,10-12H2,1H3.
What are the key properties of 2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol has a molecular weight of 302.44 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butylanilino)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is sourced from PubChem (CID 64978118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).