(2S)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C25H18N6O3S4 — CID 98055355

IUPAC(2S)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESC[C@H](Sc1nc2ccc(/N=C/c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)cc2s1)C(=O)Nc1nccs1
InChIInChI=1S/C25H18N6O3S4/c1-15(23(32)30-24-27-10-11-35-24)36-25-29-18-7-6-17(13-21(18)38-25)28-14-16-5-8-20(19(12-16)31(33)34)37-22-4-2-3-9-26-22/h2-15H,1H3,(H,27,30,32)/b28-14+/t15-/m0/s1
InChIKeyLOPOMRAYXHZAAD-AYLNWMBDSA-N
MW578.73 g/mol
LogP7.08
Rot. Bonds9

About (2S)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

(2S)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 98055355) has the molecular formula C25H18N6O3S4 and a molecular weight of 578.73 g/mol. Its IUPAC name is (2S)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID98055355
Molecular FormulaC25H18N6O3S4
Molecular Weight578.73 g/mol
Exact Mass578.03
IUPAC Name(2S)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESC[C@H](Sc1nc2ccc(/N=C/c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)cc2s1)C(=O)Nc1nccs1
InChIInChI=1S/C25H18N6O3S4/c1-15(23(32)30-24-27-10-11-35-24)36-25-29-18-7-6-17(13-21(18)38-25)28-14-16-5-8-20(19(12-16)31(33)34)37-22-4-2-3-9-26-22/h2-15H,1H3,(H,27,30,32)/b28-14+/t15-/m0/s1
InChIKeyLOPOMRAYXHZAAD-AYLNWMBDSA-N
XLogP7.08
TPSA123.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 (2S)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 98055355) is (2S)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is C[C@H](Sc1nc2ccc(/N=C/c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)cc2s1)C(=O)Nc1nccs1.
What is the InChIKey of (2S)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is LOPOMRAYXHZAAD-AYLNWMBDSA-N. The full InChI is InChI=1S/C25H18N6O3S4/c1-15(23(32)30-24-27-10-11-35-24)36-25-29-18-7-6-17(13-21(18)38-25)28-14-16-5-8-20(19(12-16)31(33)34)37-22-4-2-3-9-26-22/h2-15H,1H3,(H,27,30,32)/b28-14+/t15-/m0/s1.
What are the key properties of (2S)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
(2S)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 578.73 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 98055355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).