N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide

C20H17FN4O5S2 — CID 27815245

IUPACN'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide
SMILESCc1csc(Sc2ccc(C(=O)NNC(=O)[C@H](C)Oc3ccccc3F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H17FN4O5S2/c1-11-10-31-20(22-11)32-17-8-7-13(9-15(17)25(28)29)19(27)24-23-18(26)12(2)30-16-6-4-3-5-14(16)21/h3-10,12H,1-2H3,(H,23,26)(H,24,27)/t12-/m0/s1
InChIKeyRBBMPIVIJQDOAD-LBPRGKRZSA-N
MW476.51 g/mol
LogP3.88
Rot. Bonds7

About N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide

N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide (PubChem CID 27815245) has the molecular formula C20H17FN4O5S2 and a molecular weight of 476.51 g/mol. Its IUPAC name is N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide
PubChem CID27815245
Molecular FormulaC20H17FN4O5S2
Molecular Weight476.51 g/mol
Exact Mass476.06
IUPAC NameN'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide
SMILESCc1csc(Sc2ccc(C(=O)NNC(=O)[C@H](C)Oc3ccccc3F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H17FN4O5S2/c1-11-10-31-20(22-11)32-17-8-7-13(9-15(17)25(28)29)19(27)24-23-18(26)12(2)30-16-6-4-3-5-14(16)21/h3-10,12H,1-2H3,(H,23,26)(H,24,27)/t12-/m0/s1
InChIKeyRBBMPIVIJQDOAD-LBPRGKRZSA-N
XLogP3.88
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-methoxy-3-nitrobenzohydrazide
CID 7927420
4-ethoxy-N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9393219
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27538967
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 26771959
N'-[2-(2-fluorophenoxy)propanoyl]-2-nitrobenzohydrazide
CID 43003717
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]naphthalene-2-carbohydrazide
CID 7760964
4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 55342062
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-4-methylsulfanylbenzohydrazide
CID 8640641
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-methylsulfanylbenzohydrazide
CID 8640633
N'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide
CID 26932750
N-(1-hydroxy-3-methylpentan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 75440728
N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 97332704

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide (CID 27815245) is N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide is Cc1csc(Sc2ccc(C(=O)NNC(=O)[C@H](C)Oc3ccccc3F)cc2[N+](=O)[O-])n1.
What is the InChIKey of N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide?
The InChIKey is RBBMPIVIJQDOAD-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17FN4O5S2/c1-11-10-31-20(22-11)32-17-8-7-13(9-15(17)25(28)29)19(27)24-23-18(26)12(2)30-16-6-4-3-5-14(16)21/h3-10,12H,1-2H3,(H,23,26)(H,24,27)/t12-/m0/s1.
What are the key properties of N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide?
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide has a molecular weight of 476.51 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 27815245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).