1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol

C34H25N5O4S — CID 155535590

IUPAC1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol
SMILESCOc1ccc2nc(NC(c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)c3c(O)ccc4ccccc34)sc2c1
InChIInChI=1S/C34H25N5O4S/c1-43-25-16-17-28-30(19-25)44-34(35-28)36-33(31-26-10-6-5-7-21(26)13-18-29(31)40)27-20-38(23-8-3-2-4-9-23)37-32(27)22-11-14-24(15-12-22)39(41)42/h2-20,33,40H,1H3,(H,35,36)
InChIKeyWMAOIPDQNRBBFX-UHFFFAOYSA-N
MW599.67 g/mol
LogP8.13
Rot. Bonds8

About 1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol

1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol (PubChem CID 155535590) has the molecular formula C34H25N5O4S and a molecular weight of 599.67 g/mol. Its IUPAC name is 1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol
PubChem CID155535590
Molecular FormulaC34H25N5O4S
Molecular Weight599.67 g/mol
Exact Mass599.16
IUPAC Name1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol
SMILESCOc1ccc2nc(NC(c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)c3c(O)ccc4ccccc34)sc2c1
InChIInChI=1S/C34H25N5O4S/c1-43-25-16-17-28-30(19-25)44-34(35-28)36-33(31-26-10-6-5-7-21(26)13-18-29(31)40)27-20-38(23-8-3-2-4-9-23)37-32(27)22-11-14-24(15-12-22)39(41)42/h2-20,33,40H,1H3,(H,35,36)
InChIKeyWMAOIPDQNRBBFX-UHFFFAOYSA-N
XLogP8.13
TPSA115.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-[(6-methoxy-1,3-benzothiazol-2-yl)amino]methyl]naphthalen-2-ol
CID 155568200
1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol
CID 155562856
1-[[(6-chloro-1,3-benzothiazol-2-yl)amino]-(4-methoxyphenyl)methyl]naphthalen-2-ol
CID 71741177
N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide
CID 1335808
1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one
CID 38896129
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 34306104
[4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 126179663
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 55593643
2-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]ethenyl]-5-nitroquinoline
CID 5145871
N-(6-methoxy-1,3-benzothiazol-2-yl)-1-phenyltriazole-4-carboxamide
CID 43066318

Frequently Asked Questions

What is the IUPAC name of 1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol?
The IUPAC name of 1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol (CID 155535590) is 1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol?
The canonical SMILES for 1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol is COc1ccc2nc(NC(c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)c3c(O)ccc4ccccc34)sc2c1.
What is the InChIKey of 1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol?
The InChIKey is WMAOIPDQNRBBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N5O4S/c1-43-25-16-17-28-30(19-25)44-34(35-28)36-33(31-26-10-6-5-7-21(26)13-18-29(31)40)27-20-38(23-8-3-2-4-9-23)37-32(27)22-11-14-24(15-12-22)39(41)42/h2-20,33,40H,1H3,(H,35,36).
What are the key properties of 1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol?
1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol has a molecular weight of 599.67 g/mol, XLogP of 8.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]naphthalen-2-ol is sourced from PubChem (CID 155535590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).