4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile

C12H10ClN3O5S — CID 70469875

IUPAC4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile
SMILESCC(=CC#N)CN1C(=O)c2c(Cl)ccc([N+](=O)[O-])c2S1(O)O
InChIInChI=1S/C12H10ClN3O5S/c1-7(4-5-14)6-15-12(17)10-8(13)2-3-9(16(18)19)11(10)22(15,20)21/h2-4,20-21H,6H2,1H3
InChIKeyKUYDBMSRQORYCV-UHFFFAOYSA-N
MW343.75 g/mol
LogP3.20
Rot. Bonds3

About 4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile

4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile (PubChem CID 70469875) has the molecular formula C12H10ClN3O5S and a molecular weight of 343.75 g/mol. Its IUPAC name is 4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile.

Molecular Properties

Compound Name4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile
PubChem CID70469875
Molecular FormulaC12H10ClN3O5S
Molecular Weight343.75 g/mol
Exact Mass343.00
IUPAC Name4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile
SMILESCC(=CC#N)CN1C(=O)c2c(Cl)ccc([N+](=O)[O-])c2S1(O)O
InChIInChI=1S/C12H10ClN3O5S/c1-7(4-5-14)6-15-12(17)10-8(13)2-3-9(16(18)19)11(10)22(15,20)21/h2-4,20-21H,6H2,1H3
InChIKeyKUYDBMSRQORYCV-UHFFFAOYSA-N
XLogP3.20
TPSA127.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile?
The IUPAC name of 4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile (CID 70469875) is 4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile.
What is the SMILES notation for 4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile?
The canonical SMILES for 4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile is CC(=CC#N)CN1C(=O)c2c(Cl)ccc([N+](=O)[O-])c2S1(O)O.
What is the InChIKey of 4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile?
The InChIKey is KUYDBMSRQORYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O5S/c1-7(4-5-14)6-15-12(17)10-8(13)2-3-9(16(18)19)11(10)22(15,20)21/h2-4,20-21H,6H2,1H3.
What are the key properties of 4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile?
4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile has a molecular weight of 343.75 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1,1-dihydroxy-7-nitro-3-oxo-1,2-benzothiazol-2-yl)-3-methylbut-2-enenitrile is sourced from PubChem (CID 70469875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).