N-(4-fluoro-3-nitrophenyl)-2-[[6-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C25H16FN7O5S4 — CID 99656410

IUPACN-(4-fluoro-3-nitrophenyl)-2-[[6-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESCc1nnc(Sc2ccc(/C=N/c3ccc4nc(SCC(=O)Nc5ccc(F)c([N+](=O)[O-])c5)sc4c3)cc2[N+](=O)[O-])s1
InChIInChI=1S/C25H16FN7O5S4/c1-13-30-31-25(40-13)41-21-7-2-14(8-20(21)33(37)38)11-27-15-4-6-18-22(10-15)42-24(29-18)39-12-23(34)28-16-3-5-17(26)19(9-16)32(35)36/h2-11H,12H2,1H3,(H,28,34)/b27-11+
InChIKeyXSNVZRVKWZRAMX-LUOAPIJWSA-N
MW641.71 g/mol
LogP7.04
Rot. Bonds10

About N-(4-fluoro-3-nitrophenyl)-2-[[6-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-(4-fluoro-3-nitrophenyl)-2-[[6-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 99656410) has the molecular formula C25H16FN7O5S4 and a molecular weight of 641.71 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-2-[[6-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-2-[[6-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
PubChem CID99656410
Molecular FormulaC25H16FN7O5S4
Molecular Weight641.71 g/mol
Exact Mass641.01
IUPAC NameN-(4-fluoro-3-nitrophenyl)-2-[[6-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESCc1nnc(Sc2ccc(/C=N/c3ccc4nc(SCC(=O)Nc5ccc(F)c([N+](=O)[O-])c5)sc4c3)cc2[N+](=O)[O-])s1
InChIInChI=1S/C25H16FN7O5S4/c1-13-30-31-25(40-13)41-21-7-2-14(8-20(21)33(37)38)11-27-15-4-6-18-22(10-15)42-24(29-18)39-12-23(34)28-16-3-5-17(26)19(9-16)32(35)36/h2-11H,12H2,1H3,(H,28,34)/b27-11+
InChIKeyXSNVZRVKWZRAMX-LUOAPIJWSA-N
XLogP7.04
TPSA166.41 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.71
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 99654998
N-[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methanimine
CID 98064512
N-(4-fluorophenyl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 98114648
2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide
CID 3912192
2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 99654785
2-[[6-[(2,4-dichlorophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 124529606
N-(4-methyl-3-nitrophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2209290
2-[[6-[(4-bromophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 94848727
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
CID 9358696
N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 4557654
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 3475710
1-(9H-fluoren-3-yl)-2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone
CID 99654782

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-[[6-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-[[6-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 99656410) is N-(4-fluoro-3-nitrophenyl)-2-[[6-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-2-[[6-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-2-[[6-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is Cc1nnc(Sc2ccc(/C=N/c3ccc4nc(SCC(=O)Nc5ccc(F)c([N+](=O)[O-])c5)sc4c3)cc2[N+](=O)[O-])s1.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-2-[[6-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The InChIKey is XSNVZRVKWZRAMX-LUOAPIJWSA-N. The full InChI is InChI=1S/C25H16FN7O5S4/c1-13-30-31-25(40-13)41-21-7-2-14(8-20(21)33(37)38)11-27-15-4-6-18-22(10-15)42-24(29-18)39-12-23(34)28-16-3-5-17(26)19(9-16)32(35)36/h2-11H,12H2,1H3,(H,28,34)/b27-11+.
What are the key properties of N-(4-fluoro-3-nitrophenyl)-2-[[6-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
N-(4-fluoro-3-nitrophenyl)-2-[[6-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 641.71 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-2-[[6-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 99656410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).