N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide

C20H14ClN5O4S — CID 135409840

IUPACN-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H14ClN5O4S/c21-12-7-5-11(6-8-12)14-10-31-20(23-14)17-16(27)9-25(18(17)22)24-19(28)13-3-1-2-4-15(13)26(29)30/h1-8,10,22,27H,9H2,(H,24,28)/b22-18-
InChIKeyXGLMZVPBWOHFRB-PYCFMQQDSA-N
MW455.88 g/mol
LogP4.28
Rot. Bonds5

About N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide

N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide (PubChem CID 135409840) has the molecular formula C20H14ClN5O4S and a molecular weight of 455.88 g/mol. Its IUPAC name is N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide
PubChem CID135409840
Molecular FormulaC20H14ClN5O4S
Molecular Weight455.88 g/mol
Exact Mass455.05
IUPAC NameN-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H14ClN5O4S/c21-12-7-5-11(6-8-12)14-10-31-20(23-14)17-16(27)9-25(18(17)22)24-19(28)13-3-1-2-4-15(13)26(29)30/h1-8,10,22,27H,9H2,(H,24,28)/b22-18-
InChIKeyXGLMZVPBWOHFRB-PYCFMQQDSA-N
XLogP4.28
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725294
N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide
CID 135437196
methyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136725266
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzohydrazide;hydrobromide
CID 72698043
1-(3,5-dichlorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136724940
ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate
CID 135475005
2-[[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]acetaldehyde
CID 135504856
1-(2-chlorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653373
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-imino-2H-pyrrol-3-ol
CID 135924967
1-(3-chlorophenyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725397
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol
CID 135507106

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide?
The IUPAC name of N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide (CID 135409840) is N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide?
The canonical SMILES for N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide is [H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide?
The InChIKey is XGLMZVPBWOHFRB-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H14ClN5O4S/c21-12-7-5-11(6-8-12)14-10-31-20(23-14)17-16(27)9-25(18(17)22)24-19(28)13-3-1-2-4-15(13)26(29)30/h1-8,10,22,27H,9H2,(H,24,28)/b22-18-.
What are the key properties of N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide?
N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide has a molecular weight of 455.88 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide is sourced from PubChem (CID 135409840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).