4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate

C17H11ClN3O3S- — CID 7609712

IUPAC4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate
SMILESCc1nc(-c2cccc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])c2)cs1
InChIInChI=1S/C17H12ClN3O3S/c1-10-20-15(9-25-10)11-3-2-4-14(6-11)19-8-12-5-13(18)7-16(17(12)22)21(23)24/h2-9,22H,1H3/p-1/b19-8+
InChIKeySMOSDASPHQRACS-UFWORHAWSA-M
MW372.81 g/mol
LogP4.50
Rot. Bonds4

About 4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate

4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate (PubChem CID 7609712) has the molecular formula C17H11ClN3O3S- and a molecular weight of 372.81 g/mol. Its IUPAC name is 4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate
PubChem CID7609712
Molecular FormulaC17H11ClN3O3S-
Molecular Weight372.81 g/mol
Exact Mass372.02
IUPAC Name4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate
SMILESCc1nc(-c2cccc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])c2)cs1
InChIInChI=1S/C17H12ClN3O3S/c1-10-20-15(9-25-10)11-3-2-4-14(6-11)19-8-12-5-13(18)7-16(17(12)22)21(23)24/h2-9,22H,1H3/p-1/b19-8+
InChIKeySMOSDASPHQRACS-UFWORHAWSA-M
XLogP4.50
TPSA91.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-2-nitro-6-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenolate
CID 7607334
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
2-[(3-chlorophenyl)iminomethyl]-4-methoxy-6-nitrophenolate
CID 2185221
2-[(2-bromophenyl)iminomethyl]-4-chloro-6-nitrophenolate
CID 7601605
4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate
CID 7034126
4-chloro-2-[(3,5-dimethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7606032
4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 3693093
4-chloro-2-[(2-hydroxy-5-methylphenyl)iminomethyl]-6-nitrophenolate
CID 135827916
4-chloro-2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-nitrophenolate
CID 7607837
4-chloro-2-[[3-chloro-4-(difluoromethoxy)phenyl]iminomethyl]-6-nitrophenolate
CID 7606925
4-(4-bromo-3-nitrophenyl)-2-methyl-1,3-thiazole;hydrobromide
CID 2776589

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate (CID 7609712) is 4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate is Cc1nc(-c2cccc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])c2)cs1.
What is the InChIKey of 4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate?
The InChIKey is SMOSDASPHQRACS-UFWORHAWSA-M. The full InChI is InChI=1S/C17H12ClN3O3S/c1-10-20-15(9-25-10)11-3-2-4-14(6-11)19-8-12-5-13(18)7-16(17(12)22)21(23)24/h2-9,22H,1H3/p-1/b19-8+.
What are the key properties of 4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate?
4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate has a molecular weight of 372.81 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7609712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).