(E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile

C12H9ClN2O3S — CID 70465131

IUPAC(E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile
SMILESC/C(=C\C#N)CN1C(=O)c2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C12H9ClN2O3S/c1-8(4-5-14)7-15-12(16)10-6-9(13)2-3-11(10)19(15,17)18/h2-4,6H,7H2,1H3/b8-4+
InChIKeyHURDTCQOUGAXCP-XBXARRHUSA-N
MW296.74 g/mol
LogP1.95
Rot. Bonds2

About (E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile

(E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile (PubChem CID 70465131) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is (E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile
PubChem CID70465131
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.74 g/mol
Exact Mass296.00
IUPAC Name(E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile
SMILESC/C(=C\C#N)CN1C(=O)c2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C12H9ClN2O3S/c1-8(4-5-14)7-15-12(16)10-6-9(13)2-3-11(10)19(15,17)18/h2-4,6H,7H2,1H3/b8-4+
InChIKeyHURDTCQOUGAXCP-XBXARRHUSA-N
XLogP1.95
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(5-fluoro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile
CID 70464639
3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
CID 54363480
5-chloro-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one
CID 18759934
3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile
CID 54235634
5-methyl-1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one
CID 20608632
6-chloro-2-ethyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 67718228
6-chloro-2-(3-ethoxy-2-oxopropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 126803042
2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
CID 54235115
4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile
CID 70469875
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3886099
2-[2-(carboxymethyl)-1,1,3,5,7,7-hexaoxo-[1,2]thiazolo[4,5-f][1,2]benzothiazol-6-yl]acetic acid
CID 3257804
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 28591795

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile?
The IUPAC name of (E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile (CID 70465131) is (E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile.
What is the SMILES notation for (E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile?
The canonical SMILES for (E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile is C/C(=C\C#N)CN1C(=O)c2cc(Cl)ccc2S1(=O)=O.
What is the InChIKey of (E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile?
The InChIKey is HURDTCQOUGAXCP-XBXARRHUSA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c1-8(4-5-14)7-15-12(16)10-6-9(13)2-3-11(10)19(15,17)18/h2-4,6H,7H2,1H3/b8-4+.
What are the key properties of (E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile?
(E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile has a molecular weight of 296.74 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile is sourced from PubChem (CID 70465131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).