2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole

C22H13N3O2S2 — CID 3588337

IUPAC2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H13N3O2S2/c26-25(27)15-11-9-14(10-12-15)13-16(21-23-17-5-1-3-7-19(17)28-21)22-24-18-6-2-4-8-20(18)29-22/h1-13H
InChIKeyNTWRXHSDYIBIDT-UHFFFAOYSA-N
MW415.50 g/mol
LogP6.40
Rot. Bonds4

About 2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole

2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole (PubChem CID 3588337) has the molecular formula C22H13N3O2S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
PubChem CID3588337
Molecular FormulaC22H13N3O2S2
Molecular Weight415.50 g/mol
Exact Mass415.04
IUPAC Name2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H13N3O2S2/c26-25(27)15-11-9-14(10-12-15)13-16(21-23-17-5-1-3-7-19(17)28-21)22-24-18-6-2-4-8-20(18)29-22/h1-13H
InChIKeyNTWRXHSDYIBIDT-UHFFFAOYSA-N
XLogP6.40
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate
CID 7062478
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 5222640
2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole
CID 4051083
4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline
CID 3626172
2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one
CID 153275100
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 44885960
2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole
CID 71321146
2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3566999
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
CID 135750834
2-[1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)ethenyl]-1,3-benzothiazole
CID 4658351
(E)-3-(4-nitrophenyl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194010
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate
CID 7594316

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole (CID 3588337) is 2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole is O=[N+]([O-])c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole?
The InChIKey is NTWRXHSDYIBIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O2S2/c26-25(27)15-11-9-14(10-12-15)13-16(21-23-17-5-1-3-7-19(17)28-21)22-24-18-6-2-4-8-20(18)29-22/h1-13H.
What are the key properties of 2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole?
2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole has a molecular weight of 415.50 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 3588337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).