[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate

C17H11ClFN5O4S — CID 168628301

IUPAC[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate
SMILESNc1csc(NN=Cc2cc([N+](=O)[O-])ccc2OC(=O)c2c(F)cccc2Cl)n1
InChIInChI=1S/C17H11ClFN5O4S/c18-11-2-1-3-12(19)15(11)16(25)28-13-5-4-10(24(26)27)6-9(13)7-21-23-17-22-14(20)8-29-17/h1-8H,20H2,(H,22,23)
InChIKeyRUXATMXFTLNSTF-UHFFFAOYSA-N
MW435.82 g/mol
LogP4.09
Rot. Bonds6

About [2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate

[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate (PubChem CID 168628301) has the molecular formula C17H11ClFN5O4S and a molecular weight of 435.82 g/mol. Its IUPAC name is [2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate
PubChem CID168628301
Molecular FormulaC17H11ClFN5O4S
Molecular Weight435.82 g/mol
Exact Mass435.02
IUPAC Name[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate
SMILESNc1csc(NN=Cc2cc([N+](=O)[O-])ccc2OC(=O)c2c(F)cccc2Cl)n1
InChIInChI=1S/C17H11ClFN5O4S/c18-11-2-1-3-12(19)15(11)16(25)28-13-5-4-10(24(26)27)6-9(13)7-21-23-17-22-14(20)8-29-17/h1-8H,20H2,(H,22,23)
InChIKeyRUXATMXFTLNSTF-UHFFFAOYSA-N
XLogP4.09
TPSA132.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-N-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628079
[2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate
CID 165354265
2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627399
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-methyl-4-nitrophenol
CID 168626376
ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168626689
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577731
2-N-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626848
2-N-[(5-fluoronaphthalen-1-yl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628122
3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 168625605
2-N-[(3-fluoro-4-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625811
2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627486
2-N-[(2,6-dichloro-3-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625690

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate (CID 168628301) is [2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate is Nc1csc(NN=Cc2cc([N+](=O)[O-])ccc2OC(=O)c2c(F)cccc2Cl)n1.
What is the InChIKey of [2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate?
The InChIKey is RUXATMXFTLNSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN5O4S/c18-11-2-1-3-12(19)15(11)16(25)28-13-5-4-10(24(26)27)6-9(13)7-21-23-17-22-14(20)8-29-17/h1-8H,20H2,(H,22,23).
What are the key properties of [2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate?
[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate has a molecular weight of 435.82 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 168628301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).