N-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide

C19H11N5O6S2 — CID 6863404

IUPACN-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide
SMILESO=C(N/N=C/c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C19H11N5O6S2/c25-18(15-2-1-7-30-15)22-20-10-11-3-6-16(14(8-11)24(28)29)31-19-21-13-5-4-12(23(26)27)9-17(13)32-19/h1-10H,(H,22,25)/b20-10+
InChIKeyYOPKCMGJQLZJJE-KEBDBYFISA-N
MW469.46 g/mol
LogP4.62
Rot. Bonds7

About N-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide

N-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide (PubChem CID 6863404) has the molecular formula C19H11N5O6S2 and a molecular weight of 469.46 g/mol. Its IUPAC name is N-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide
PubChem CID6863404
Molecular FormulaC19H11N5O6S2
Molecular Weight469.46 g/mol
Exact Mass469.02
IUPAC NameN-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide
SMILESO=C(N/N=C/c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C19H11N5O6S2/c25-18(15-2-1-7-30-15)22-20-10-11-3-6-16(14(8-11)24(28)29)31-19-21-13-5-4-12(23(26)27)9-17(13)32-19/h1-10H,(H,22,25)/b20-10+
InChIKeyYOPKCMGJQLZJJE-KEBDBYFISA-N
XLogP4.62
TPSA153.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Related Compounds

N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine
CID 6034265
tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 126000264
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]furan-2-carboxamide
CID 6878496
N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide
CID 3430355
N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
CID 46502215
2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 99654998
2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide
CID 3912192
N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
CID 3894579
N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]furan-2-carboxamide
CID 3793255
2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 124530050
N-[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 98095532
2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
CID 6040520

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide?
The IUPAC name of N-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide (CID 6863404) is N-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide?
The canonical SMILES for N-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide is O=C(N/N=C/c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])c1)c1ccco1.
What is the InChIKey of N-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide?
The InChIKey is YOPKCMGJQLZJJE-KEBDBYFISA-N. The full InChI is InChI=1S/C19H11N5O6S2/c25-18(15-2-1-7-30-15)22-20-10-11-3-6-16(14(8-11)24(28)29)31-19-21-13-5-4-12(23(26)27)9-17(13)32-19/h1-10H,(H,22,25)/b20-10+.
What are the key properties of N-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide?
N-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide has a molecular weight of 469.46 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 6863404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).