4-(diethylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide

C18H18N6O5S3 — CID 46494973

IUPAC4-(diethylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(/N=C/c3ccc([N+](=O)[O-])s3)s2)cc1
InChIInChI=1S/C18H18N6O5S3/c1-3-23(4-2)32(28,29)14-8-5-12(6-9-14)16(25)20-18-22-21-17(31-18)19-11-13-7-10-15(30-13)24(26)27/h5-11H,3-4H2,1-2H3,(H,20,22,25)/b19-11+
InChIKeyFCWCMUQWSVGKGP-YBFXNURJSA-N
MW494.58 g/mol
LogP3.54
Rot. Bonds9

About 4-(diethylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide

4-(diethylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 46494973) has the molecular formula C18H18N6O5S3 and a molecular weight of 494.58 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(diethylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID46494973
Molecular FormulaC18H18N6O5S3
Molecular Weight494.58 g/mol
Exact Mass494.05
IUPAC Name4-(diethylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(/N=C/c3ccc([N+](=O)[O-])s3)s2)cc1
InChIInChI=1S/C18H18N6O5S3/c1-3-23(4-2)32(28,29)14-8-5-12(6-9-14)16(25)20-18-22-21-17(31-18)19-11-13-7-10-15(30-13)24(26)27/h5-11H,3-4H2,1-2H3,(H,20,22,25)/b19-11+
InChIKeyFCWCMUQWSVGKGP-YBFXNURJSA-N
XLogP3.54
TPSA147.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.54
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

4-(dipropylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide
CID 46494974
3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide
CID 45022644
ethyl 2-[[5-[[4-(diethylsulfamoyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23820424
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide
CID 16813775
4-(diethylsulfamoyl)-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 2081481
N-(1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 2677030
4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40832856
N-[5-[(5-bromothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 3354063
N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 22517567
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 4671583
4-(diethylsulfamoyl)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 20932189
4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-(diethylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide (CID 46494973) is 4-(diethylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(diethylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-(diethylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(/N=C/c3ccc([N+](=O)[O-])s3)s2)cc1.
What is the InChIKey of 4-(diethylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is FCWCMUQWSVGKGP-YBFXNURJSA-N. The full InChI is InChI=1S/C18H18N6O5S3/c1-3-23(4-2)32(28,29)14-8-5-12(6-9-14)16(25)20-18-22-21-17(31-18)19-11-13-7-10-15(30-13)24(26)27/h5-11H,3-4H2,1-2H3,(H,20,22,25)/b19-11+.
What are the key properties of 4-(diethylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide?
4-(diethylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 494.58 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylsulfamoyl)-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 46494973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).