N,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide

C27H26N6O5S — CID 3621051

IUPACN,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2N=C3C(=Cc4ccc([N+](=O)[O-])cc4)CCCC3C2c2ccc([N+](=O)[O-])cc2)sc1C(=O)N(C)C
InChIInChI=1S/C27H26N6O5S/c1-16-25(26(34)30(2)3)39-27(28-16)31-24(18-9-13-21(14-10-18)33(37)38)22-6-4-5-19(23(22)29-31)15-17-7-11-20(12-8-17)32(35)36/h7-15,22,24H,4-6H2,1-3H3
InChIKeyJIZPWIYFMBPMGA-UHFFFAOYSA-N
MW546.61 g/mol
LogP5.77
Rot. Bonds6

About N,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide

N,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 3621051) has the molecular formula C27H26N6O5S and a molecular weight of 546.61 g/mol. Its IUPAC name is N,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID3621051
Molecular FormulaC27H26N6O5S
Molecular Weight546.61 g/mol
Exact Mass546.17
IUPAC NameN,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2N=C3C(=Cc4ccc([N+](=O)[O-])cc4)CCCC3C2c2ccc([N+](=O)[O-])cc2)sc1C(=O)N(C)C
InChIInChI=1S/C27H26N6O5S/c1-16-25(26(34)30(2)3)39-27(28-16)31-24(18-9-13-21(14-10-18)33(37)38)22-6-4-5-19(23(22)29-31)15-17-7-11-20(12-8-17)32(35)36/h7-15,22,24H,4-6H2,1-3H3
InChIKeyJIZPWIYFMBPMGA-UHFFFAOYSA-N
XLogP5.77
TPSA135.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide (CID 3621051) is N,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide is Cc1nc(N2N=C3C(=Cc4ccc([N+](=O)[O-])cc4)CCCC3C2c2ccc([N+](=O)[O-])cc2)sc1C(=O)N(C)C.
What is the InChIKey of N,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is JIZPWIYFMBPMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O5S/c1-16-25(26(34)30(2)3)39-27(28-16)31-24(18-9-13-21(14-10-18)33(37)38)22-6-4-5-19(23(22)29-31)15-17-7-11-20(12-8-17)32(35)36/h7-15,22,24H,4-6H2,1-3H3.
What are the key properties of N,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide?
N,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 546.61 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4-trimethyl-2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 3621051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).