2-(N-butylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C17H20N2OS — CID 64584672

IUPAC2-(N-butylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCCCCN(c1ccccc1)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C17H20N2OS/c1-2-3-12-19(13-8-5-4-6-9-13)17-18-14-10-7-11-15(20)16(14)21-17/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKeyGGDZJSXDAUWDDQ-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.60
Rot. Bonds5

About 2-(N-butylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-(N-butylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 64584672) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-(N-butylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(N-butylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID64584672
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name2-(N-butylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESCCCCN(c1ccccc1)c1nc2c(s1)C(=O)CCC2
InChIInChI=1S/C17H20N2OS/c1-2-3-12-19(13-8-5-4-6-9-13)17-18-14-10-7-11-15(20)16(14)21-17/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKeyGGDZJSXDAUWDDQ-UHFFFAOYSA-N
XLogP4.60
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(N-butylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(N-butylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 64584672) is 2-(N-butylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(N-butylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(N-butylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one is CCCCN(c1ccccc1)c1nc2c(s1)C(=O)CCC2.
What is the InChIKey of 2-(N-butylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is GGDZJSXDAUWDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-2-3-12-19(13-8-5-4-6-9-13)17-18-14-10-7-11-15(20)16(14)21-17/h4-6,8-9H,2-3,7,10-12H2,1H3.
What are the key properties of 2-(N-butylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(N-butylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 300.43 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butylanilino)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 64584672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).