(5'Z)-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C29H20ClN5O4S — CID 6196382

IUPAC(5'Z)-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1NC2(Oc3ccccc3C3CC(c4ccc(Cl)cc4)=NN32)/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C29H20ClN5O4S/c30-19-9-7-18(8-10-19)24-17-25-23-5-1-2-6-26(23)39-29(34(25)32-24)27(40-28(36)31-29)16-22-4-3-15-33(22)20-11-13-21(14-12-20)35(37)38/h1-16,25H,17H2,(H,31,36)/b27-16-
InChIKeyDOEYSMWAUNZPAO-YUMHPJSZSA-N
MW570.03 g/mol
LogP6.73
Rot. Bonds4

About (5'Z)-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

(5'Z)-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 6196382) has the molecular formula C29H20ClN5O4S and a molecular weight of 570.03 g/mol. Its IUPAC name is (5'Z)-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

Compound Name(5'Z)-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID6196382
Molecular FormulaC29H20ClN5O4S
Molecular Weight570.03 g/mol
Exact Mass569.09
IUPAC Name(5'Z)-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1NC2(Oc3ccccc3C3CC(c4ccc(Cl)cc4)=NN32)/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C29H20ClN5O4S/c30-19-9-7-18(8-10-19)24-17-25-23-5-1-2-6-26(23)39-29(34(25)32-24)27(40-28(36)31-29)16-22-4-3-15-33(22)20-11-13-21(14-12-20)35(37)38/h1-16,25H,17H2,(H,31,36)/b27-16-
InChIKeyDOEYSMWAUNZPAO-YUMHPJSZSA-N
XLogP6.73
TPSA102.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.03
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5'Z)-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The IUPAC name of (5'Z)-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 6196382) is (5'Z)-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.
What is the SMILES notation for (5'Z)-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The canonical SMILES for (5'Z)-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1NC2(Oc3ccccc3C3CC(c4ccc(Cl)cc4)=NN32)/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of (5'Z)-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is DOEYSMWAUNZPAO-YUMHPJSZSA-N. The full InChI is InChI=1S/C29H20ClN5O4S/c30-19-9-7-18(8-10-19)24-17-25-23-5-1-2-6-26(23)39-29(34(25)32-24)27(40-28(36)31-29)16-22-4-3-15-33(22)20-11-13-21(14-12-20)35(37)38/h1-16,25H,17H2,(H,31,36)/b27-16-.
What are the key properties of (5'Z)-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
(5'Z)-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 570.03 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5'Z)-2-(4-chlorophenyl)-5'-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 6196382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).