(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile

C29H17N5O3S2 — CID 135782633

IUPAC(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile
SMILES[H]/N=C1C(=C2\Nc3ccccc3S2)/C(c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(C#N)=C2Sc3ccccc3N2/1
InChIInChI=1S/C29H17N5O3S2/c30-15-18-25(22-14-13-21(37-22)16-9-11-17(12-10-16)34(35)36)26(28-32-19-5-1-3-7-23(19)38-28)27(31)33-20-6-2-4-8-24(20)39-29(18)33/h1-14,25,31-32H/b28-26+,31-27-
InChIKeyAGCFZVGSCWBVCL-ZQKGQMFGSA-N
MW547.62 g/mol
LogP7.71
Rot. Bonds3

About (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile

(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile (PubChem CID 135782633) has the molecular formula C29H17N5O3S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile.

Molecular Properties

Compound Name(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile
PubChem CID135782633
Molecular FormulaC29H17N5O3S2
Molecular Weight547.62 g/mol
Exact Mass547.08
IUPAC Name(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile
SMILES[H]/N=C1C(=C2\Nc3ccccc3S2)/C(c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(C#N)=C2Sc3ccccc3N2/1
InChIInChI=1S/C29H17N5O3S2/c30-15-18-25(22-14-13-21(37-22)16-9-11-17(12-10-16)34(35)36)26(28-32-19-5-1-3-7-23(19)38-28)27(31)33-20-6-2-4-8-24(20)39-29(18)33/h1-14,25,31-32H/b28-26+,31-27-
InChIKeyAGCFZVGSCWBVCL-ZQKGQMFGSA-N
XLogP7.71
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile?
The IUPAC name of (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile (CID 135782633) is (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile.
What is the SMILES notation for (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile?
The canonical SMILES for (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile is [H]/N=C1C(=C2\Nc3ccccc3S2)/C(c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(C#N)=C2Sc3ccccc3N2/1.
What is the InChIKey of (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile?
The InChIKey is AGCFZVGSCWBVCL-ZQKGQMFGSA-N. The full InChI is InChI=1S/C29H17N5O3S2/c30-15-18-25(22-14-13-21(37-22)16-9-11-17(12-10-16)34(35)36)26(28-32-19-5-1-3-7-23(19)38-28)27(31)33-20-6-2-4-8-24(20)39-29(18)33/h1-14,25,31-32H/b28-26+,31-27-.
What are the key properties of (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile?
(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile has a molecular weight of 547.62 g/mol, XLogP of 7.71, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile is sourced from PubChem (CID 135782633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).