N-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide

C27H23ClN8O3S — CID 137228663

IUPACN-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide
SMILESO=C(Cc1nc(O)cs1)NN=C1CCC2=C(C1)C(c1ccc(Cl)cc1)n1[nH]c(=O)c(/N=N/c3ccccc3)c1N2
InChIInChI=1S/C27H23ClN8O3S/c28-16-8-6-15(7-9-16)25-19-12-18(32-33-21(37)13-23-30-22(38)14-40-23)10-11-20(19)29-26-24(27(39)35-36(25)26)34-31-17-4-2-1-3-5-17/h1-9,14,25,29,38H,10-13H2,(H,33,37)(H,35,39)/b32-18?,34-31+
InChIKeyMVFVJLBKUYVEKD-SHQUYQMYSA-N
MW575.05 g/mol
LogP5.58
Rot. Bonds6

About N-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide

N-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide (PubChem CID 137228663) has the molecular formula C27H23ClN8O3S and a molecular weight of 575.05 g/mol. Its IUPAC name is N-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide
PubChem CID137228663
Molecular FormulaC27H23ClN8O3S
Molecular Weight575.05 g/mol
Exact Mass574.13
IUPAC NameN-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide
SMILESO=C(Cc1nc(O)cs1)NN=C1CCC2=C(C1)C(c1ccc(Cl)cc1)n1[nH]c(=O)c(/N=N/c3ccccc3)c1N2
InChIInChI=1S/C27H23ClN8O3S/c28-16-8-6-15(7-9-16)25-19-12-18(32-33-21(37)13-23-30-22(38)14-40-23)10-11-20(19)29-26-24(27(39)35-36(25)26)34-31-17-4-2-1-3-5-17/h1-9,14,25,29,38H,10-13H2,(H,33,37)(H,35,39)/b32-18?,34-31+
InChIKeyMVFVJLBKUYVEKD-SHQUYQMYSA-N
XLogP5.58
TPSA149.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.05
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide with MolForge

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Related Compounds

4-amino-N-[[9-(4-chlorophenyl)-3-[(4-methylphenyl)diazenyl]-2-oxo-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 137228641
9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione
CID 137228732
ethyl 4-amino-12-[(4-chlorophenyl)diazenyl]-13-oxo-16-phenyl-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carboxylate
CID 137228778
3-phenyl-7-phenyldiazenyl-4,5,9,20-tetrazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),7,14,16,18-hexaen-6-one
CID 137228759
2-(4-methyl-1,3-thiazol-2-yl)-N-[[(2R)-2-phenylcyclohexylidene]amino]acetamide
CID 9030369
N-(cyclooctylideneamino)-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029046
4-(2-aminophenyl)-12-[(4-chlorophenyl)diazenyl]-16-methoxy-13-oxo-5-thia-10,14,15-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,11-tetraene-3-carbonitrile
CID 137228752
N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029908
N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 135767888
N-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 8785074
2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-ol
CID 130501477
7-(4-chlorophenyl)-5-methyl-N-pyridin-2-yl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135768945

Frequently Asked Questions

What is the IUPAC name of N-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide?
The IUPAC name of N-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide (CID 137228663) is N-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for N-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for N-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide is O=C(Cc1nc(O)cs1)NN=C1CCC2=C(C1)C(c1ccc(Cl)cc1)n1[nH]c(=O)c(/N=N/c3ccccc3)c1N2.
What is the InChIKey of N-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide?
The InChIKey is MVFVJLBKUYVEKD-SHQUYQMYSA-N. The full InChI is InChI=1S/C27H23ClN8O3S/c28-16-8-6-15(7-9-16)25-19-12-18(32-33-21(37)13-23-30-22(38)14-40-23)10-11-20(19)29-26-24(27(39)35-36(25)26)34-31-17-4-2-1-3-5-17/h1-9,14,25,29,38H,10-13H2,(H,33,37)(H,35,39)/b32-18?,34-31+.
What are the key properties of N-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide?
N-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide has a molecular weight of 575.05 g/mol, XLogP of 5.58, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-(4-chlorophenyl)-2-oxo-3-phenyldiazenyl-1,4,5,6,8,9-hexahydropyrazolo[5,1-b]quinazolin-7-ylidene]amino]-2-(4-hydroxy-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 137228663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).