2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methoxyphenyl)ethanone

C16H18N2O2S — CID 11717913

IUPAC2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methoxyphenyl)ethanone
SMILES[H]/N=c1\sc2c(n1CC(=O)c1ccc(OC)cc1)CCCC2
InChIInChI=1S/C16H18N2O2S/c1-20-12-8-6-11(7-9-12)14(19)10-18-13-4-2-3-5-15(13)21-16(18)17/h6-9,17H,2-5,10H2,1H3/b17-16-
InChIKeyPCSXDQHJUOQHSQ-MSUUIHNZSA-N
MW302.40 g/mol
LogP2.80
Rot. Bonds4

About 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methoxyphenyl)ethanone

2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methoxyphenyl)ethanone (PubChem CID 11717913) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methoxyphenyl)ethanone
PubChem CID11717913
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methoxyphenyl)ethanone
SMILES[H]/N=c1\sc2c(n1CC(=O)c1ccc(OC)cc1)CCCC2
InChIInChI=1S/C16H18N2O2S/c1-20-12-8-6-11(7-9-12)14(19)10-18-13-4-2-3-5-15(13)21-16(18)17/h6-9,17H,2-5,10H2,1H3/b17-16-
InChIKeyPCSXDQHJUOQHSQ-MSUUIHNZSA-N
XLogP2.80
TPSA55.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methoxyphenyl)ethanone (CID 11717913) is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methoxyphenyl)ethanone is [H]/N=c1\sc2c(n1CC(=O)c1ccc(OC)cc1)CCCC2.
What is the InChIKey of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methoxyphenyl)ethanone?
The InChIKey is PCSXDQHJUOQHSQ-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-20-12-8-6-11(7-9-12)14(19)10-18-13-4-2-3-5-15(13)21-16(18)17/h6-9,17H,2-5,10H2,1H3/b17-16-.
What are the key properties of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methoxyphenyl)ethanone?
2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methoxyphenyl)ethanone has a molecular weight of 302.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 11717913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).