4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide

C29H25N7O2S2 — CID 20835317

IUPAC4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide
SMILESCc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(/C=C\c1ccc([NH+]([O-])O)cc1)=N/NC(N)=S
InChIInChI=1S/C29H25N7O2S2/c1-19-27(24(32-33-28(30)39)17-14-20-12-15-23(16-13-20)36(37)38)40-29(31-19)35-26(22-10-6-3-7-11-22)18-25(34-35)21-8-4-2-5-9-21/h2-18,36-37H,1H3,(H3,30,33,39)/b17-14-,32-24+
InChIKeyKDKQIEPKTVBBKC-WHRMNIKVSA-N
MW567.70 g/mol
LogP4.63
Rot. Bonds8

About 4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide

4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide (PubChem CID 20835317) has the molecular formula C29H25N7O2S2 and a molecular weight of 567.70 g/mol. Its IUPAC name is 4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide
PubChem CID20835317
Molecular FormulaC29H25N7O2S2
Molecular Weight567.70 g/mol
Exact Mass567.15
IUPAC Name4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide
SMILESCc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(/C=C\c1ccc([NH+]([O-])O)cc1)=N/NC(N)=S
InChIInChI=1S/C29H25N7O2S2/c1-19-27(24(32-33-28(30)39)17-14-20-12-15-23(16-13-20)36(37)38)40-29(31-19)35-26(22-10-6-3-7-11-22)18-25(34-35)21-8-4-2-5-9-21/h2-18,36-37H,1H3,(H3,30,33,39)/b17-14-,32-24+
InChIKeyKDKQIEPKTVBBKC-WHRMNIKVSA-N
XLogP4.63
TPSA128.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.70
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide (CID 20835317) is 4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide is Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(/C=C\c1ccc([NH+]([O-])O)cc1)=N/NC(N)=S.
What is the InChIKey of 4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide?
The InChIKey is KDKQIEPKTVBBKC-WHRMNIKVSA-N. The full InChI is InChI=1S/C29H25N7O2S2/c1-19-27(24(32-33-28(30)39)17-14-20-12-15-23(16-13-20)36(37)38)40-29(31-19)35-26(22-10-6-3-7-11-22)18-25(34-35)21-8-4-2-5-9-21/h2-18,36-37H,1H3,(H3,30,33,39)/b17-14-,32-24+.
What are the key properties of 4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide?
4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide has a molecular weight of 567.70 g/mol, XLogP of 4.63, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 20835317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).